methyl 4-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-4-methylpent-2-ynoate

C26H32N2O3 — CID 67660167

IUPACmethyl 4-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-4-methylpent-2-ynoate
SMILESCOC(=O)C#CC(C)(C)c1ccc(OC)c(CNN2CCCCC2c2ccccc2)c1
InChIInChI=1S/C26H32N2O3/c1-26(2,16-15-25(29)31-4)22-13-14-24(30-3)21(18-22)19-27-28-17-9-8-12-23(28)20-10-6-5-7-11-20/h5-7,10-11,13-14,18,23,27H,8-9,12,17,19H2,1-4H3
InChIKeyVMMSVVAFRYVOAN-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.38
Rot. Bonds6

About methyl 4-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-4-methylpent-2-ynoate

methyl 4-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-4-methylpent-2-ynoate (PubChem CID 67660167) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is methyl 4-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-4-methylpent-2-ynoate.

Molecular Properties

Compound Namemethyl 4-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-4-methylpent-2-ynoate
PubChem CID67660167
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Namemethyl 4-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-4-methylpent-2-ynoate
SMILESCOC(=O)C#CC(C)(C)c1ccc(OC)c(CNN2CCCCC2c2ccccc2)c1
InChIInChI=1S/C26H32N2O3/c1-26(2,16-15-25(29)31-4)22-13-14-24(30-3)21(18-22)19-27-28-17-9-8-12-23(28)20-10-6-5-7-11-20/h5-7,10-11,13-14,18,23,27H,8-9,12,17,19H2,1-4H3
InChIKeyVMMSVVAFRYVOAN-UHFFFAOYSA-N
XLogP4.38
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide
CID 67667262
N-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride
CID 67667325
N-[[2-methoxy-5-(1,3-thiazol-2-yl)phenyl]methyl]-2-phenylpiperidin-1-amine
CID 67654746
tert-butyl (2S,3S)-3-[[2-methoxy-5-(2-methyl-4-phenylbut-3-yn-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate
CID 70137423
N-[[2,5-bis(difluoromethoxy)phenyl]methyl]-2-phenylpiperidin-1-amine;hydrochloride
CID 67641950
2-phenyl-N-[[5-propan-2-yl-2-(trifluoromethoxy)phenyl]methyl]piperidin-1-amine
CID 91415382
tert-butyl (2S,3S)-3-[[2-methoxy-5-(5,5,5-trifluoro-2-methylpent-3-yn-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate
CID 70001735
N-methylsulfonyl-N-[3-[[(2-phenylpiperidin-1-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]methanesulfonamide
CID 67668828
(2S,3S)-3-[[2-methoxy-5-(5,5,5-trifluoro-2-methylpent-3-yn-2-yl)phenyl]methyl]-2-phenylpiperidin-1-amine
CID 70211297
[2-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidin-1-yl]-(2-phenylcyclopropyl)methanone
CID 134532585
2-(5-acetyl-2-methoxyphenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone
CID 42932877
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-N-methylsulfonyl-5-phenylpyrrolidine-2-carboxamide
CID 140858664

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-4-methylpent-2-ynoate?
The IUPAC name of methyl 4-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-4-methylpent-2-ynoate (CID 67660167) is methyl 4-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-4-methylpent-2-ynoate.
What is the SMILES notation for methyl 4-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-4-methylpent-2-ynoate?
The canonical SMILES for methyl 4-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-4-methylpent-2-ynoate is COC(=O)C#CC(C)(C)c1ccc(OC)c(CNN2CCCCC2c2ccccc2)c1.
What is the InChIKey of methyl 4-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-4-methylpent-2-ynoate?
The InChIKey is VMMSVVAFRYVOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-26(2,16-15-25(29)31-4)22-13-14-24(30-3)21(18-22)19-27-28-17-9-8-12-23(28)20-10-6-5-7-11-20/h5-7,10-11,13-14,18,23,27H,8-9,12,17,19H2,1-4H3.
What are the key properties of methyl 4-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-4-methylpent-2-ynoate?
methyl 4-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-4-methylpent-2-ynoate has a molecular weight of 420.55 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-4-methylpent-2-ynoate is sourced from PubChem (CID 67660167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).