3-methylidene-1-N-[[6-[[1-[(2E)-1-methyl-7-prop-1-en-2-yl-2-prop-2-enylidene-5H-1,3-diazepin-4-yl]ethenylamino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobutene-1,2-diamine

C28H35N5 — CID 143342498

IUPAC3-methylidene-1-N-[[6-[[1-[(2E)-1-methyl-7-prop-1-en-2-yl-2-prop-2-enylidene-5H-1,3-diazepin-4-yl]ethenylamino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobutene-1,2-diamine
SMILESC=C/C=C1/N=C(C(=C)NCC2=CC(CNC3=C(N)C(=C)C3)=CC=CC2)CC=C(C(=C)C)N1C
InChIInChI=1S/C28H35N5/c1-7-10-27-32-24(13-14-26(19(2)3)33(27)6)21(5)30-17-22-11-8-9-12-23(16-22)18-31-25-15-20(4)28(25)29/h7-10,12,14,16,30-31H,1-2,4-5,11,13,15,17-18,29H2,3,6H3/b27-10-
InChIKeyMVPQJUOIGLUHJM-NCAUGAEKSA-N
MW441.62 g/mol
LogP4.89
Rot. Bonds9

About 3-methylidene-1-N-[[6-[[1-[(2E)-1-methyl-7-prop-1-en-2-yl-2-prop-2-enylidene-5H-1,3-diazepin-4-yl]ethenylamino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobutene-1,2-diamine

3-methylidene-1-N-[[6-[[1-[(2E)-1-methyl-7-prop-1-en-2-yl-2-prop-2-enylidene-5H-1,3-diazepin-4-yl]ethenylamino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobutene-1,2-diamine (PubChem CID 143342498) has the molecular formula C28H35N5 and a molecular weight of 441.62 g/mol. Its IUPAC name is 3-methylidene-1-N-[[6-[[1-[(2E)-1-methyl-7-prop-1-en-2-yl-2-prop-2-enylidene-5H-1,3-diazepin-4-yl]ethenylamino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobutene-1,2-diamine.

Molecular Properties

Compound Name3-methylidene-1-N-[[6-[[1-[(2E)-1-methyl-7-prop-1-en-2-yl-2-prop-2-enylidene-5H-1,3-diazepin-4-yl]ethenylamino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobutene-1,2-diamine
PubChem CID143342498
Molecular FormulaC28H35N5
Molecular Weight441.62 g/mol
Exact Mass441.29
IUPAC Name3-methylidene-1-N-[[6-[[1-[(2E)-1-methyl-7-prop-1-en-2-yl-2-prop-2-enylidene-5H-1,3-diazepin-4-yl]ethenylamino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobutene-1,2-diamine
SMILESC=C/C=C1/N=C(C(=C)NCC2=CC(CNC3=C(N)C(=C)C3)=CC=CC2)CC=C(C(=C)C)N1C
InChIInChI=1S/C28H35N5/c1-7-10-27-32-24(13-14-26(19(2)3)33(27)6)21(5)30-17-22-11-8-9-12-23(16-22)18-31-25-15-20(4)28(25)29/h7-10,12,14,16,30-31H,1-2,4-5,11,13,15,17-18,29H2,3,6H3/b27-10-
InChIKeyMVPQJUOIGLUHJM-NCAUGAEKSA-N
XLogP4.89
TPSA65.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-methylidene-1-N-[[6-[[1-[(2E)-1-methyl-7-prop-1-en-2-yl-2-prop-2-enylidene-5H-1,3-diazepin-4-yl]ethenylamino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobutene-1,2-diamine with MolForge

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Related Compounds

2-[[(2Z)-2-ethenyl-3-fluoro-7-methyl-8-[1-[(2E)-3-methyl-2-(2-methylprop-2-enylidene)-4-prop-1-en-2-yl-4H-1,3-diazepin-7-yl]ethenylamino]octa-2,4,5-trienyl]amino]-4-methylcyclobut-2-ene-1-thione
CID 143345226
N'-[7-(4-aminobutylimino)-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl]butane-1,4-diamine
CID 101917798
N,N'-dimethyl-N'-pentylethane-1,2-diamine;ethane;(3E,5Z)-N-[1-[(Z)-4-methylpent-3-en-2-ylideneamino]ethenyl]octa-3,5-dien-4-amine
CID 142562233
ethene;(6E)-2-ethenyl-7-ethyl-N-[1-(1-methyl-2-propan-2-ylidene-6-prop-1-en-2-ylpyrimidin-4-yl)ethenyl]deca-3,6-dien-1-amine
CID 143341978
acetylene;N-[(4,5-dimethylcyclohepta-1,4,6-trien-1-yl)methyl]-1-[(2E)-2-ethylidene-1-methyl-6-prop-1-en-2-ylpyrimidin-4-yl]ethenamine;ethane
CID 143343143
acetylene;2-N-[(2E)-2-[(E)-3-[1-[1-[(Z)-but-2-en-2-yl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-4-yl]ethenylamino]-2-methylprop-1-enyl]penta-2,4-dienyl]-3,4-dimethylidenecyclobutene-1,2-diamine
CID 143344310
(6E)-3-ethenyl-7-methyl-8-methylidene-N-[1-(1-methyl-2-methylidene-6-prop-1-en-2-ylpyrimidin-4-yl)ethenyl]deca-3,6-dien-2-amine;prop-1-en-2-amine
CID 143345421
(Z)-4-methylidene-2-[7-[[1-[(2E)-1-methyl-6-prop-1-en-2-yl-2-prop-2-enylidenepyrimidin-4-yl]ethenylamino]methyl]-1,3,4,9-tetrahydrocyclohepta[c]pyridin-2-yl]hex-2-en-3-amine
CID 143346983
N-(2-cyclohepta-1,4,6-trien-1-ylethyl)-N,N'-dimethyl-N'-[1-[(Z)-2-methyliminoethylideneamino]ethenyl]ethane-1,2-diamine;N-[(2Z,4Z)-hepta-2,4-dien-2-yl]methanimine;N-methylethanamine
CID 144147440
4-cyclohexa-1,5-dien-1-yl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-[(E)-5-methyloct-4-en-2-yl]-1,2-dihydropyrimidine
CID 167122056
N'-[(4Z)-5-butan-2-ylimino-4-ethylidene-7-methylcyclohepta-1,6-dien-1-yl]-N-[(E)-hex-2-enyl]methanediamine
CID 169580392
Tetramethyl-tetraethyl-azaporphin
CID 137235171

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-1-N-[[6-[[1-[(2E)-1-methyl-7-prop-1-en-2-yl-2-prop-2-enylidene-5H-1,3-diazepin-4-yl]ethenylamino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobutene-1,2-diamine?
The IUPAC name of 3-methylidene-1-N-[[6-[[1-[(2E)-1-methyl-7-prop-1-en-2-yl-2-prop-2-enylidene-5H-1,3-diazepin-4-yl]ethenylamino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobutene-1,2-diamine (CID 143342498) is 3-methylidene-1-N-[[6-[[1-[(2E)-1-methyl-7-prop-1-en-2-yl-2-prop-2-enylidene-5H-1,3-diazepin-4-yl]ethenylamino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobutene-1,2-diamine.
What is the SMILES notation for 3-methylidene-1-N-[[6-[[1-[(2E)-1-methyl-7-prop-1-en-2-yl-2-prop-2-enylidene-5H-1,3-diazepin-4-yl]ethenylamino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobutene-1,2-diamine?
The canonical SMILES for 3-methylidene-1-N-[[6-[[1-[(2E)-1-methyl-7-prop-1-en-2-yl-2-prop-2-enylidene-5H-1,3-diazepin-4-yl]ethenylamino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobutene-1,2-diamine is C=C/C=C1/N=C(C(=C)NCC2=CC(CNC3=C(N)C(=C)C3)=CC=CC2)CC=C(C(=C)C)N1C.
What is the InChIKey of 3-methylidene-1-N-[[6-[[1-[(2E)-1-methyl-7-prop-1-en-2-yl-2-prop-2-enylidene-5H-1,3-diazepin-4-yl]ethenylamino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobutene-1,2-diamine?
The InChIKey is MVPQJUOIGLUHJM-NCAUGAEKSA-N. The full InChI is InChI=1S/C28H35N5/c1-7-10-27-32-24(13-14-26(19(2)3)33(27)6)21(5)30-17-22-11-8-9-12-23(16-22)18-31-25-15-20(4)28(25)29/h7-10,12,14,16,30-31H,1-2,4-5,11,13,15,17-18,29H2,3,6H3/b27-10-.
What are the key properties of 3-methylidene-1-N-[[6-[[1-[(2E)-1-methyl-7-prop-1-en-2-yl-2-prop-2-enylidene-5H-1,3-diazepin-4-yl]ethenylamino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobutene-1,2-diamine?
3-methylidene-1-N-[[6-[[1-[(2E)-1-methyl-7-prop-1-en-2-yl-2-prop-2-enylidene-5H-1,3-diazepin-4-yl]ethenylamino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobutene-1,2-diamine has a molecular weight of 441.62 g/mol, XLogP of 4.89, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1-N-[[6-[[1-[(2E)-1-methyl-7-prop-1-en-2-yl-2-prop-2-enylidene-5H-1,3-diazepin-4-yl]ethenylamino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobutene-1,2-diamine is sourced from PubChem (CID 143342498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).