2-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]cyclopentane-1-carboxamide

C30H38N2O5 — CID 171682929

IUPAC2-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]cyclopentane-1-carboxamide
SMILESCOc1ccc(/C=C/C(=O)N2CCC(c3ccc(NC(=O)C4CCCC4C)cc3)CC2)c(OC)c1OC
InChIInChI=1S/C30H38N2O5/c1-20-6-5-7-25(20)30(34)31-24-12-8-21(9-13-24)22-16-18-32(19-17-22)27(33)15-11-23-10-14-26(35-2)29(37-4)28(23)36-3/h8-15,20,22,25H,5-7,16-19H2,1-4H3,(H,31,34)/b15-11+
InChIKeyMPYVYZZZSSLJDW-RVDMUPIBSA-N
MW506.64 g/mol
LogP5.51
Rot. Bonds8

About 2-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]cyclopentane-1-carboxamide

2-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]cyclopentane-1-carboxamide (PubChem CID 171682929) has the molecular formula C30H38N2O5 and a molecular weight of 506.64 g/mol. Its IUPAC name is 2-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]cyclopentane-1-carboxamide
PubChem CID171682929
Molecular FormulaC30H38N2O5
Molecular Weight506.64 g/mol
Exact Mass506.28
IUPAC Name2-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]cyclopentane-1-carboxamide
SMILESCOc1ccc(/C=C/C(=O)N2CCC(c3ccc(NC(=O)C4CCCC4C)cc3)CC2)c(OC)c1OC
InChIInChI=1S/C30H38N2O5/c1-20-6-5-7-25(20)30(34)31-24-12-8-21(9-13-24)22-16-18-32(19-17-22)27(33)15-11-23-10-14-26(35-2)29(37-4)28(23)36-3/h8-15,20,22,25H,5-7,16-19H2,1-4H3,(H,31,34)/b15-11+
InChIKeyMPYVYZZZSSLJDW-RVDMUPIBSA-N
XLogP5.51
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-1-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]pyrrole-2-carboxamide
CID 171683745
N-(4-methoxyphenyl)-2-methylcyclohexane-1-carboxamide
CID 4262812
(E)-3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 21031148
N-[4-(dimethylamino)phenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 3794891
3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
CID 69021660
N-(4-iodophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 3285237
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;hydrochloride
CID 67932513
(Z)-N-[4-[1-(3,4-dimethoxypyridine-2-carbonyl)piperidin-4-yl]phenyl]-3-(1H-indol-3-yl)prop-2-enamide
CID 171698797
(E)-N-[4-(trifluoromethyl)phenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 126415125
2-fluoro-6-methoxy-N-[4-(1-prop-2-enoylpiperidin-4-yl)phenyl]benzamide
CID 172889479
(E)-1-(4-piperidin-1-ylphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 19560788
N-[4-[(cyclopropylamino)methyl]phenyl]-2-methylcyclopentane-1-carboxamide
CID 107176074

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]cyclopentane-1-carboxamide?
The IUPAC name of 2-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]cyclopentane-1-carboxamide (CID 171682929) is 2-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 2-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]cyclopentane-1-carboxamide?
The canonical SMILES for 2-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]cyclopentane-1-carboxamide is COc1ccc(/C=C/C(=O)N2CCC(c3ccc(NC(=O)C4CCCC4C)cc3)CC2)c(OC)c1OC.
What is the InChIKey of 2-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]cyclopentane-1-carboxamide?
The InChIKey is MPYVYZZZSSLJDW-RVDMUPIBSA-N. The full InChI is InChI=1S/C30H38N2O5/c1-20-6-5-7-25(20)30(34)31-24-12-8-21(9-13-24)22-16-18-32(19-17-22)27(33)15-11-23-10-14-26(35-2)29(37-4)28(23)36-3/h8-15,20,22,25H,5-7,16-19H2,1-4H3,(H,31,34)/b15-11+.
What are the key properties of 2-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]cyclopentane-1-carboxamide?
2-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]cyclopentane-1-carboxamide has a molecular weight of 506.64 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 171682929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).