(E)-N-[4-[1-(1-benzylpiperidine-3-carbonyl)piperidin-4-yl]phenyl]-3-(3-methoxyphenyl)prop-2-enamide

C34H39N3O3 — CID 171683187

IUPAC(E)-N-[4-[1-(1-benzylpiperidine-3-carbonyl)piperidin-4-yl]phenyl]-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)Nc2ccc(C3CCN(C(=O)C4CCCN(Cc5ccccc5)C4)CC3)cc2)c1
InChIInChI=1S/C34H39N3O3/c1-40-32-11-5-9-26(23-32)12-17-33(38)35-31-15-13-28(14-16-31)29-18-21-37(22-19-29)34(39)30-10-6-20-36(25-30)24-27-7-3-2-4-8-27/h2-5,7-9,11-17,23,29-30H,6,10,18-22,24-25H2,1H3,(H,35,38)/b17-12+
InChIKeyDPDAUFSFHDKTTH-SFQUDFHCSA-N
MW537.70 g/mol
LogP5.97
Rot. Bonds8

About (E)-N-[4-[1-(1-benzylpiperidine-3-carbonyl)piperidin-4-yl]phenyl]-3-(3-methoxyphenyl)prop-2-enamide

(E)-N-[4-[1-(1-benzylpiperidine-3-carbonyl)piperidin-4-yl]phenyl]-3-(3-methoxyphenyl)prop-2-enamide (PubChem CID 171683187) has the molecular formula C34H39N3O3 and a molecular weight of 537.70 g/mol. Its IUPAC name is (E)-N-[4-[1-(1-benzylpiperidine-3-carbonyl)piperidin-4-yl]phenyl]-3-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[1-(1-benzylpiperidine-3-carbonyl)piperidin-4-yl]phenyl]-3-(3-methoxyphenyl)prop-2-enamide
PubChem CID171683187
Molecular FormulaC34H39N3O3
Molecular Weight537.70 g/mol
Exact Mass537.30
IUPAC Name(E)-N-[4-[1-(1-benzylpiperidine-3-carbonyl)piperidin-4-yl]phenyl]-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)Nc2ccc(C3CCN(C(=O)C4CCCN(Cc5ccccc5)C4)CC3)cc2)c1
InChIInChI=1S/C34H39N3O3/c1-40-32-11-5-9-26(23-32)12-17-33(38)35-31-15-13-28(14-16-31)29-18-21-37(22-19-29)34(39)30-10-6-20-36(25-30)24-27-7-3-2-4-8-27/h2-5,7-9,11-17,23,29-30H,6,10,18-22,24-25H2,1H3,(H,35,38)/b17-12+
InChIKeyDPDAUFSFHDKTTH-SFQUDFHCSA-N
XLogP5.97
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-methoxyphenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
CID 34455096
azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3796866
(4-benzylpiperidin-1-yl)-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 40640492
1-benzyl-N-[4-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]phenyl]piperidine-3-carboxamide
CID 171681474
[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid
CID 662630
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2598370
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
(E)-3-(3-methoxyphenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 38740186
3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3747490
(E)-1-[4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 46524510
(3S)-1-benzyl-N-(4-phenoxyphenyl)piperidine-3-carboxamide
CID 93490714

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[1-(1-benzylpiperidine-3-carbonyl)piperidin-4-yl]phenyl]-3-(3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[1-(1-benzylpiperidine-3-carbonyl)piperidin-4-yl]phenyl]-3-(3-methoxyphenyl)prop-2-enamide (CID 171683187) is (E)-N-[4-[1-(1-benzylpiperidine-3-carbonyl)piperidin-4-yl]phenyl]-3-(3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[1-(1-benzylpiperidine-3-carbonyl)piperidin-4-yl]phenyl]-3-(3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[1-(1-benzylpiperidine-3-carbonyl)piperidin-4-yl]phenyl]-3-(3-methoxyphenyl)prop-2-enamide is COc1cccc(/C=C/C(=O)Nc2ccc(C3CCN(C(=O)C4CCCN(Cc5ccccc5)C4)CC3)cc2)c1.
What is the InChIKey of (E)-N-[4-[1-(1-benzylpiperidine-3-carbonyl)piperidin-4-yl]phenyl]-3-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is DPDAUFSFHDKTTH-SFQUDFHCSA-N. The full InChI is InChI=1S/C34H39N3O3/c1-40-32-11-5-9-26(23-32)12-17-33(38)35-31-15-13-28(14-16-31)29-18-21-37(22-19-29)34(39)30-10-6-20-36(25-30)24-27-7-3-2-4-8-27/h2-5,7-9,11-17,23,29-30H,6,10,18-22,24-25H2,1H3,(H,35,38)/b17-12+.
What are the key properties of (E)-N-[4-[1-(1-benzylpiperidine-3-carbonyl)piperidin-4-yl]phenyl]-3-(3-methoxyphenyl)prop-2-enamide?
(E)-N-[4-[1-(1-benzylpiperidine-3-carbonyl)piperidin-4-yl]phenyl]-3-(3-methoxyphenyl)prop-2-enamide has a molecular weight of 537.70 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[1-(1-benzylpiperidine-3-carbonyl)piperidin-4-yl]phenyl]-3-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 171683187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).