(E)-3-[4-[(1-benzylpiperidin-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid

C23H26N2O3 — CID 175172599

IUPAC(E)-3-[4-[(1-benzylpiperidin-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)NCC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H26N2O3/c26-22(27)11-8-18-6-9-21(10-7-18)23(28)24-16-19-12-14-25(15-13-19)17-20-4-2-1-3-5-20/h1-11,19H,12-17H2,(H,24,28)(H,26,27)/b11-8+
InChIKeySCMWKDZMTOPOKB-DHZHZOJOSA-N
MW378.47 g/mol
LogP3.43
Rot. Bonds7

About (E)-3-[4-[(1-benzylpiperidin-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(1-benzylpiperidin-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid (PubChem CID 175172599) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is (E)-3-[4-[(1-benzylpiperidin-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(1-benzylpiperidin-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
PubChem CID175172599
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name(E)-3-[4-[(1-benzylpiperidin-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)NCC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H26N2O3/c26-22(27)11-8-18-6-9-21(10-7-18)23(28)24-16-19-12-14-25(15-13-19)17-20-4-2-1-3-5-20/h1-11,19H,12-17H2,(H,24,28)(H,26,27)/b11-8+
InChIKeySCMWKDZMTOPOKB-DHZHZOJOSA-N
XLogP3.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-N-phenyl-1-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzene-1,4-dicarboxamide
CID 167930415
N-[(1-benzylpiperidin-4-yl)methyl]-3-methoxybenzamide
CID 16895714
N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-4-hydroxybenzamide
CID 58933474
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenoxybenzamide
CID 14851781
4-[3-(2-aminoanilino)-3-oxopropyl]-N-[(1-benzylpiperidin-4-yl)methyl]benzamide
CID 171354343
3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76908171
3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909265
4-[(4-benzylpiperidin-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 46043518
3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909541
(2E)-N-[(1-benzylpiperidin-4-yl)methyl]-2-hydroxyiminoacetamide;hydrochloride
CID 73335428
4-[2-(1-benzylpiperidin-4-yl)ethoxy]benzoic acid;but-2-enedioic acid
CID 67812960
N-[(1-benzylpiperidin-4-yl)methyl]-3-(2-oxo-1,3-oxazolidin-3-yl)benzamide
CID 99841245

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(1-benzylpiperidin-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(1-benzylpiperidin-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid (CID 175172599) is (E)-3-[4-[(1-benzylpiperidin-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(1-benzylpiperidin-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(1-benzylpiperidin-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(C(=O)NCC2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of (E)-3-[4-[(1-benzylpiperidin-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is SCMWKDZMTOPOKB-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H26N2O3/c26-22(27)11-8-18-6-9-21(10-7-18)23(28)24-16-19-12-14-25(15-13-19)17-20-4-2-1-3-5-20/h1-11,19H,12-17H2,(H,24,28)(H,26,27)/b11-8+.
What are the key properties of (E)-3-[4-[(1-benzylpiperidin-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(1-benzylpiperidin-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 378.47 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(1-benzylpiperidin-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 175172599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).