2-[[2-ethenyl-5-[[2-(2-methylpropylamino)cyclohexyl]amino]phenyl]methyl-methylamino]-N-methylhex-5-enamide

C27H44N4O — CID 170071284

IUPAC2-[[2-ethenyl-5-[[2-(2-methylpropylamino)cyclohexyl]amino]phenyl]methyl-methylamino]-N-methylhex-5-enamide
SMILESC=CCCC(C(=O)NC)N(C)Cc1cc(NC2CCCCC2NCC(C)C)ccc1C=C
InChIInChI=1S/C27H44N4O/c1-7-9-14-26(27(32)28-5)31(6)19-22-17-23(16-15-21(22)8-2)30-25-13-11-10-12-24(25)29-18-20(3)4/h7-8,15-17,20,24-26,29-30H,1-2,9-14,18-19H2,3-6H3,(H,28,32)
InChIKeyUSKVSTHNIUWNRS-UHFFFAOYSA-N
MW440.68 g/mol
LogP4.81
Rot. Bonds13

About 2-[[2-ethenyl-5-[[2-(2-methylpropylamino)cyclohexyl]amino]phenyl]methyl-methylamino]-N-methylhex-5-enamide

2-[[2-ethenyl-5-[[2-(2-methylpropylamino)cyclohexyl]amino]phenyl]methyl-methylamino]-N-methylhex-5-enamide (PubChem CID 170071284) has the molecular formula C27H44N4O and a molecular weight of 440.68 g/mol. Its IUPAC name is 2-[[2-ethenyl-5-[[2-(2-methylpropylamino)cyclohexyl]amino]phenyl]methyl-methylamino]-N-methylhex-5-enamide.

Molecular Properties

Compound Name2-[[2-ethenyl-5-[[2-(2-methylpropylamino)cyclohexyl]amino]phenyl]methyl-methylamino]-N-methylhex-5-enamide
PubChem CID170071284
Molecular FormulaC27H44N4O
Molecular Weight440.68 g/mol
Exact Mass440.35
IUPAC Name2-[[2-ethenyl-5-[[2-(2-methylpropylamino)cyclohexyl]amino]phenyl]methyl-methylamino]-N-methylhex-5-enamide
SMILESC=CCCC(C(=O)NC)N(C)Cc1cc(NC2CCCCC2NCC(C)C)ccc1C=C
InChIInChI=1S/C27H44N4O/c1-7-9-14-26(27(32)28-5)31(6)19-22-17-23(16-15-21(22)8-2)30-25-13-11-10-12-24(25)29-18-20(3)4/h7-8,15-17,20,24-26,29-30H,1-2,9-14,18-19H2,3-6H3,(H,28,32)
InChIKeyUSKVSTHNIUWNRS-UHFFFAOYSA-N
XLogP4.81
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.68
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[2-ethenyl-5-[[2-(2-methylpropylamino)cyclohexyl]amino]phenyl]methyl-methylamino]-N-methylhex-5-enamide with MolForge

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Related Compounds

2-[[2-ethenyl-5-[7-(methylamino)heptyl]phenyl]methyl-methylamino]-N-methylhex-5-enamide
CID 174198783
2-[[2-ethenyl-5-[[1-(1H-imidazol-5-ylmethyl)piperidin-2-yl]methoxy]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 174197228
2-[[2-ethenyl-5-[1-[[2-(2-iminoethyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-yl]phenyl]methyl-methylamino]-N-methylhex-5-enamide
CID 167257499
2-[[5-(azetidin-3-yl)-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 170980066
2-[[2-ethenyl-5-[2-[1-[3-(2-methylidene-3a,4-dihydro-3H-indol-1-yl)propanoyl]piperidin-2-yl]ethyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 174200144
4-[[5-[(3,3-dimethylcyclopentyl)methyl]-2-ethenylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal
CID 170103159
3-N-[[5-[2-[1-[(1-benzylpiperidin-4-yl)methyl]piperidin-2-yl]ethyl]-2-ethenylphenyl]methyl]-2-N,3-N-dimethylhepta-1,6-diene-2,3-diamine
CID 174197192
2-[(2-formyl-6-propan-2-ylphenyl)methyl-methylamino]-N-methyl-5-oxopentanamide
CID 177202054
N-formyl-2-methyl-4-(methylamino)-N-[1-(methylamino)-1-oxohex-5-en-2-yl]benzamide
CID 170074247
(2R)-2-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-N-methylpropanamide
CID 124751778
2-[[2-[7-(3-azabicyclo[3.1.0]hexan-3-yl)heptylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166920982
[5-[4-[[4-[2-(cyclohexylamino)-2-oxoethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]phenyl] formate
CID 172590323

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethenyl-5-[[2-(2-methylpropylamino)cyclohexyl]amino]phenyl]methyl-methylamino]-N-methylhex-5-enamide?
The IUPAC name of 2-[[2-ethenyl-5-[[2-(2-methylpropylamino)cyclohexyl]amino]phenyl]methyl-methylamino]-N-methylhex-5-enamide (CID 170071284) is 2-[[2-ethenyl-5-[[2-(2-methylpropylamino)cyclohexyl]amino]phenyl]methyl-methylamino]-N-methylhex-5-enamide.
What is the SMILES notation for 2-[[2-ethenyl-5-[[2-(2-methylpropylamino)cyclohexyl]amino]phenyl]methyl-methylamino]-N-methylhex-5-enamide?
The canonical SMILES for 2-[[2-ethenyl-5-[[2-(2-methylpropylamino)cyclohexyl]amino]phenyl]methyl-methylamino]-N-methylhex-5-enamide is C=CCCC(C(=O)NC)N(C)Cc1cc(NC2CCCCC2NCC(C)C)ccc1C=C.
What is the InChIKey of 2-[[2-ethenyl-5-[[2-(2-methylpropylamino)cyclohexyl]amino]phenyl]methyl-methylamino]-N-methylhex-5-enamide?
The InChIKey is USKVSTHNIUWNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O/c1-7-9-14-26(27(32)28-5)31(6)19-22-17-23(16-15-21(22)8-2)30-25-13-11-10-12-24(25)29-18-20(3)4/h7-8,15-17,20,24-26,29-30H,1-2,9-14,18-19H2,3-6H3,(H,28,32).
What are the key properties of 2-[[2-ethenyl-5-[[2-(2-methylpropylamino)cyclohexyl]amino]phenyl]methyl-methylamino]-N-methylhex-5-enamide?
2-[[2-ethenyl-5-[[2-(2-methylpropylamino)cyclohexyl]amino]phenyl]methyl-methylamino]-N-methylhex-5-enamide has a molecular weight of 440.68 g/mol, XLogP of 4.81, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethenyl-5-[[2-(2-methylpropylamino)cyclohexyl]amino]phenyl]methyl-methylamino]-N-methylhex-5-enamide is sourced from PubChem (CID 170071284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).