2-[[2-ethenyl-5-[1-[[2-(2-iminoethyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-yl]phenyl]methyl-methylamino]-N-methylhex-5-enamide

C30H43N5O — CID 167257499

IUPAC2-[[2-ethenyl-5-[1-[[2-(2-iminoethyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-yl]phenyl]methyl-methylamino]-N-methylhex-5-enamide
SMILES[H]/N=C/CC1NC=CC=C1CN1CCC(c2ccc(C=C)c(CN(C)C(CCC=C)C(=O)NC)c2)CC1
InChIInChI=1S/C30H43N5O/c1-5-7-10-29(30(36)32-3)34(4)21-27-20-25(12-11-23(27)6-2)24-14-18-35(19-15-24)22-26-9-8-17-33-28(26)13-16-31/h5-6,8-9,11-12,16-17,20,24,28-29,31,33H,1-2,7,10,13-15,18-19,21-22H2,3-4H3,(H,32,36)/b31-16+
InChIKeyXONOASWYSIREBF-WCMJOSRZSA-N
MW489.71 g/mol
LogP4.47
Rot. Bonds13

About 2-[[2-ethenyl-5-[1-[[2-(2-iminoethyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-yl]phenyl]methyl-methylamino]-N-methylhex-5-enamide

2-[[2-ethenyl-5-[1-[[2-(2-iminoethyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-yl]phenyl]methyl-methylamino]-N-methylhex-5-enamide (PubChem CID 167257499) has the molecular formula C30H43N5O and a molecular weight of 489.71 g/mol. Its IUPAC name is 2-[[2-ethenyl-5-[1-[[2-(2-iminoethyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-yl]phenyl]methyl-methylamino]-N-methylhex-5-enamide.

Molecular Properties

Compound Name2-[[2-ethenyl-5-[1-[[2-(2-iminoethyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-yl]phenyl]methyl-methylamino]-N-methylhex-5-enamide
PubChem CID167257499
Molecular FormulaC30H43N5O
Molecular Weight489.71 g/mol
Exact Mass489.35
IUPAC Name2-[[2-ethenyl-5-[1-[[2-(2-iminoethyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-yl]phenyl]methyl-methylamino]-N-methylhex-5-enamide
SMILES[H]/N=C/CC1NC=CC=C1CN1CCC(c2ccc(C=C)c(CN(C)C(CCC=C)C(=O)NC)c2)CC1
InChIInChI=1S/C30H43N5O/c1-5-7-10-29(30(36)32-3)34(4)21-27-20-25(12-11-23(27)6-2)24-14-18-35(19-15-24)22-26-9-8-17-33-28(26)13-16-31/h5-6,8-9,11-12,16-17,20,24,28-29,31,33H,1-2,7,10,13-15,18-19,21-22H2,3-4H3,(H,32,36)/b31-16+
InChIKeyXONOASWYSIREBF-WCMJOSRZSA-N
XLogP4.47
TPSA71.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.71
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 170980066
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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
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-N-ethenyl-5-N-[[2-ethenyl-5-[1-[(3-fluoro-5-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-5-N-methylhex-1-ene-2,5-diamine
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CID 167257719
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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
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CID 170103159
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CID 162332016

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethenyl-5-[1-[[2-(2-iminoethyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-yl]phenyl]methyl-methylamino]-N-methylhex-5-enamide?
The IUPAC name of 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) is 2-[[2-ethenyl-5-[1-[[2-(2-iminoethyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-yl]phenyl]methyl-methylamino]-N-methylhex-5-enamide.
What is the SMILES notation for 2-[[2-ethenyl-5-[1-[[2-(2-iminoethyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-yl]phenyl]methyl-methylamino]-N-methylhex-5-enamide?
The canonical SMILES for 2-[[2-ethenyl-5-[1-[[2-(2-iminoethyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-yl]phenyl]methyl-methylamino]-N-methylhex-5-enamide is [H]/N=C/CC1NC=CC=C1CN1CCC(c2ccc(C=C)c(CN(C)C(CCC=C)C(=O)NC)c2)CC1.
What is the InChIKey of 2-[[2-ethenyl-5-[1-[[2-(2-iminoethyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-yl]phenyl]methyl-methylamino]-N-methylhex-5-enamide?
The InChIKey is XONOASWYSIREBF-WCMJOSRZSA-N. The full InChI is InChI=1S/C30H43N5O/c1-5-7-10-29(30(36)32-3)34(4)21-27-20-25(12-11-23(27)6-2)24-14-18-35(19-15-24)22-26-9-8-17-33-28(26)13-16-31/h5-6,8-9,11-12,16-17,20,24,28-29,31,33H,1-2,7,10,13-15,18-19,21-22H2,3-4H3,(H,32,36)/b31-16+.
What are the key properties of 2-[[2-ethenyl-5-[1-[[2-(2-iminoethyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-yl]phenyl]methyl-methylamino]-N-methylhex-5-enamide?
2-[[2-ethenyl-5-[1-[[2-(2-iminoethyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-yl]phenyl]methyl-methylamino]-N-methylhex-5-enamide has a molecular weight of 489.71 g/mol, XLogP of 4.47, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethenyl-5-[1-[[2-(2-iminoethyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-yl]phenyl]methyl-methylamino]-N-methylhex-5-enamide is sourced from PubChem (CID 167257499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).