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

C38H56N4 — CID 174197192

IUPAC3-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
SMILESC=CCCC(C(=C)NC)N(C)Cc1cc(CCC2CCCCN2CC2CCN(Cc3ccccc3)CC2)ccc1C=C
InChIInChI=1S/C38H56N4/c1-6-8-17-38(31(3)39-4)40(5)30-36-27-32(18-20-35(36)7-2)19-21-37-16-12-13-24-42(37)29-34-22-25-41(26-23-34)28-33-14-10-9-11-15-33/h6-7,9-11,14-15,18,20,27,34,37-39H,1-3,8,12-13,16-17,19,21-26,28-30H2,4-5H3
InChIKeyJNLIWFWROUKCMK-UHFFFAOYSA-N
MW568.89 g/mol
LogP7.53
Rot. Bonds16

About 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

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 (PubChem CID 174197192) has the molecular formula C38H56N4 and a molecular weight of 568.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID174197192
Molecular FormulaC38H56N4
Molecular Weight568.89 g/mol
Exact Mass568.45
IUPAC Name3-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
SMILESC=CCCC(C(=C)NC)N(C)Cc1cc(CCC2CCCCN2CC2CCN(Cc3ccccc3)CC2)ccc1C=C
InChIInChI=1S/C38H56N4/c1-6-8-17-38(31(3)39-4)40(5)30-36-27-32(18-20-35(36)7-2)19-21-37-16-12-13-24-42(37)29-34-22-25-41(26-23-34)28-33-14-10-9-11-15-33/h6-7,9-11,14-15,18,20,27,34,37-39H,1-3,8,12-13,16-17,19,21-26,28-30H2,4-5H3
InChIKeyJNLIWFWROUKCMK-UHFFFAOYSA-N
XLogP7.53
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.89
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[[2-ethenyl-5-[2-[1-[[4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methyl]piperidin-2-yl]ethyl]phenyl]methyl-methylamino]-5-(methylamino)hex-5-enal
CID 174197176
2-[[2-ethenyl-5-[[1-(1H-imidazol-5-ylmethyl)piperidin-2-yl]methoxy]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 174197228
4-(1-benzylpiperidin-2-yl)butan-2-ol
CID 83982325
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
1-benzyl-4-(4-ethenyl-3-ethylphenyl)piperidine
CID 167257719
4-(1-benzylpiperidin-2-yl)butan-2-amine
CID 83982307
3-[(2R)-1-benzylpiperidin-2-yl]-N-methylpropan-1-amine
CID 97167936
4-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]piperidine
CID 119930243
1-(1-benzylpiperidin-2-yl)-N-methylpropan-2-amine
CID 83982317
1-benzyl-4-[(2-benzylpiperidin-1-yl)methyl]-3-methylpyrrolidin-3-ol
CID 173161826
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenylethyl)piperidine;hydrobromide
CID 54603548
1-[1-(2-phenylethyl)azepan-2-yl]propan-2-ol
CID 114338750

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCCC(C(=C)NC)N(C)Cc1cc(CCC2CCCCN2CC2CCN(Cc3ccccc3)CC2)ccc1C=C.
What is the InChIKey of 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?
The InChIKey is JNLIWFWROUKCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N4/c1-6-8-17-38(31(3)39-4)40(5)30-36-27-32(18-20-35(36)7-2)19-21-37-16-12-13-24-42(37)29-34-22-25-41(26-23-34)28-33-14-10-9-11-15-33/h6-7,9-11,14-15,18,20,27,34,37-39H,1-3,8,12-13,16-17,19,21-26,28-30H2,4-5H3.
What are the key properties of 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?
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 has a molecular weight of 568.89 g/mol, XLogP of 7.53, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174197192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).