(1Z)-1-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-N-[5-[(dimethylamino)methyl-[(Z)-2-(methylideneamino)ethenyl]amino]pent-1-en-3-yl]buta-1,3-diene-1,2,3-triamine

C22H36N6 — CID 155480419

IUPAC(1Z)-1-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-N-[5-[(dimethylamino)methyl-[(Z)-2-(methylideneamino)ethenyl]amino]pent-1-en-3-yl]buta-1,3-diene-1,2,3-triamine
SMILESC=CC(CCN(/C=C\N=C)CN(C)C)NC(=C)/C(N)=C/NCC1=CC=CCC1
InChIInChI=1S/C22H36N6/c1-6-21(12-14-28(15-13-24-3)18-27(4)5)26-19(2)22(23)17-25-16-20-10-8-7-9-11-20/h6-8,10,13,15,17,21,25-26H,1-3,9,11-12,14,16,18,23H2,4-5H3/b15-13-,22-17-
InChIKeyRLZQHHYKDIBJLZ-MKTJJUTLSA-N
MW384.57 g/mol
LogP2.69
Rot. Bonds14

About (1Z)-1-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-N-[5-[(dimethylamino)methyl-[(Z)-2-(methylideneamino)ethenyl]amino]pent-1-en-3-yl]buta-1,3-diene-1,2,3-triamine

(1Z)-1-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-N-[5-[(dimethylamino)methyl-[(Z)-2-(methylideneamino)ethenyl]amino]pent-1-en-3-yl]buta-1,3-diene-1,2,3-triamine (PubChem CID 155480419) has the molecular formula C22H36N6 and a molecular weight of 384.57 g/mol. Its IUPAC name is (1Z)-1-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-N-[5-[(dimethylamino)methyl-[(Z)-2-(methylideneamino)ethenyl]amino]pent-1-en-3-yl]buta-1,3-diene-1,2,3-triamine.

Molecular Properties

Compound Name(1Z)-1-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-N-[5-[(dimethylamino)methyl-[(Z)-2-(methylideneamino)ethenyl]amino]pent-1-en-3-yl]buta-1,3-diene-1,2,3-triamine
PubChem CID155480419
Molecular FormulaC22H36N6
Molecular Weight384.57 g/mol
Exact Mass384.30
IUPAC Name(1Z)-1-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-N-[5-[(dimethylamino)methyl-[(Z)-2-(methylideneamino)ethenyl]amino]pent-1-en-3-yl]buta-1,3-diene-1,2,3-triamine
SMILESC=CC(CCN(/C=C\N=C)CN(C)C)NC(=C)/C(N)=C/NCC1=CC=CCC1
InChIInChI=1S/C22H36N6/c1-6-21(12-14-28(15-13-24-3)18-27(4)5)26-19(2)22(23)17-25-16-20-10-8-7-9-11-20/h6-8,10,13,15,17,21,25-26H,1-3,9,11-12,14,16,18,23H2,4-5H3/b15-13-,22-17-
InChIKeyRLZQHHYKDIBJLZ-MKTJJUTLSA-N
XLogP2.69
TPSA68.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-N-[4-[1-[4-[cyclopropylmethyl(ethyl)amino]butan-2-yl-methylamino]buta-1,3-dien-2-yl]-6-(methylideneamino)cyclohexa-1,3-dien-1-yl]-1-N-methyl-3-N-[(2,2,2-trifluoroethylamino)methyl]cyclohexa-1,5-diene-1,3-diamine
CID 123717517
N-[(3E,4E)-4-(2-fluoroethylidene)-3-(2-fluoropropylidene)-1,2-dihydropyridin-5-yl]-N'-[3-fluoro-1-(methylideneamino)but-3-en-2-yl]methanediamine
CID 169614790
(Z)-3-N-(8-amino-1,2,5,6-tetrahydronaphthalen-1-yl)-1-N-ethyl-1-N-methylbut-1-ene-1,2,3-triamine
CID 89643332
(Z)-1-(2,3,3a,4,7,8-hexahydro-1H-perimidin-2-yl)-N'-ethyl-N'-methylethene-1,2-diamine
CID 89643360
(6E)-2-(1,4-dihydropyrimidin-5-yl)-5-[[4-(dimethylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-[(Z)-pent-2-enylidene]-N-(1,2,3,4-tetrahydropyridin-6-ylmethyl)-1,3-diazinan-4-amine
CID 126519234
(6R)-2-N-methyl-2-N-(2-methylpropyl)-6-N-[[3-[[[(3E)-6-(2-methylpropylamino)octa-1,3-dien-2-yl]amino]methyl]-1-pyridinyl]methyl]nona-3,4-diene-2,6-diamine
CID 126727173
2-[(4Z)-hepta-4,6-dienyl]-4-N,5-N,1,3-tetramethyl-2,4-dihydropyrimidine-4,5-diamine
CID 129059909
2-N-[1-[1-(6-ethenyl-1,2-dihydropyridin-3-yl)ethyl-methylamino]ethyl]-2-methyl-2-N-(2-methylidenebut-3-enyl)-3-N-[(Z)-prop-1-enyl]aziridine-2,3-diamine
CID 130390315
4-cyclohexa-1,3-dien-1-yl-3-methyl-2-[(1E,3E,5Z)-3-methylhepta-1,3,5-trienyl]-1,2-dihydroimidazole
CID 134484500
(1Z,3Z)-3-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-ethenyl-N'-methyl-N'-[2-(methylamino)ethyl]-1-(methylideneamino)-N-propan-2-ylhexa-1,3-diene-1,6-diamine
CID 134525423
(4Z,5Z)-1-N-[1-[[2-(cyclopropen-1-yl)-2-(dimethylamino)ethyl]amino]ethenyl]-4-ethylidene-2-N,2-N-dimethylocta-5,7-diene-1,2-diamine
CID 135214431
4-[1-[1-(4,5-dimethyl-2,3-dihydro-1H-pyrazin-3-yl)ethenylamino]ethyl]-N,1,2-trimethyl-2H-pyridin-6-amine
CID 138702921

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-N-[5-[(dimethylamino)methyl-[(Z)-2-(methylideneamino)ethenyl]amino]pent-1-en-3-yl]buta-1,3-diene-1,2,3-triamine?
The IUPAC name of (1Z)-1-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-N-[5-[(dimethylamino)methyl-[(Z)-2-(methylideneamino)ethenyl]amino]pent-1-en-3-yl]buta-1,3-diene-1,2,3-triamine (CID 155480419) is (1Z)-1-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-N-[5-[(dimethylamino)methyl-[(Z)-2-(methylideneamino)ethenyl]amino]pent-1-en-3-yl]buta-1,3-diene-1,2,3-triamine.
What is the SMILES notation for (1Z)-1-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-N-[5-[(dimethylamino)methyl-[(Z)-2-(methylideneamino)ethenyl]amino]pent-1-en-3-yl]buta-1,3-diene-1,2,3-triamine?
The canonical SMILES for (1Z)-1-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-N-[5-[(dimethylamino)methyl-[(Z)-2-(methylideneamino)ethenyl]amino]pent-1-en-3-yl]buta-1,3-diene-1,2,3-triamine is C=CC(CCN(/C=C\N=C)CN(C)C)NC(=C)/C(N)=C/NCC1=CC=CCC1.
What is the InChIKey of (1Z)-1-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-N-[5-[(dimethylamino)methyl-[(Z)-2-(methylideneamino)ethenyl]amino]pent-1-en-3-yl]buta-1,3-diene-1,2,3-triamine?
The InChIKey is RLZQHHYKDIBJLZ-MKTJJUTLSA-N. The full InChI is InChI=1S/C22H36N6/c1-6-21(12-14-28(15-13-24-3)18-27(4)5)26-19(2)22(23)17-25-16-20-10-8-7-9-11-20/h6-8,10,13,15,17,21,25-26H,1-3,9,11-12,14,16,18,23H2,4-5H3/b15-13-,22-17-.
What are the key properties of (1Z)-1-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-N-[5-[(dimethylamino)methyl-[(Z)-2-(methylideneamino)ethenyl]amino]pent-1-en-3-yl]buta-1,3-diene-1,2,3-triamine?
(1Z)-1-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-N-[5-[(dimethylamino)methyl-[(Z)-2-(methylideneamino)ethenyl]amino]pent-1-en-3-yl]buta-1,3-diene-1,2,3-triamine has a molecular weight of 384.57 g/mol, XLogP of 2.69, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-N-[5-[(dimethylamino)methyl-[(Z)-2-(methylideneamino)ethenyl]amino]pent-1-en-3-yl]buta-1,3-diene-1,2,3-triamine is sourced from PubChem (CID 155480419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).