3-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide

C23H29ClN2O2 — CID 42114617

IUPAC3-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide
SMILESO=C(CCC1CCN(C(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)CC1)NCc1cccc(Cl)c1
InChIInChI=1S/C23H29ClN2O2/c24-20-3-1-2-18(13-20)15-25-22(27)7-5-16-8-10-26(11-9-16)23(28)21-14-17-4-6-19(21)12-17/h1-4,6,13,16-17,19,21H,5,7-12,14-15H2,(H,25,27)/t17-,19+,21+/m1/s1
InChIKeyDFUAYDGTMRKFLS-LMNJBCLMSA-N
MW400.95 g/mol
LogP4.19
Rot. Bonds6

About 3-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide

3-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide (PubChem CID 42114617) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is 3-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide
PubChem CID42114617
Molecular FormulaC23H29ClN2O2
Molecular Weight400.95 g/mol
Exact Mass400.19
IUPAC Name3-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide
SMILESO=C(CCC1CCN(C(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)CC1)NCc1cccc(Cl)c1
InChIInChI=1S/C23H29ClN2O2/c24-20-3-1-2-18(13-20)15-25-22(27)7-5-16-8-10-26(11-9-16)23(28)21-14-17-4-6-19(21)12-17/h1-4,6,13,16-17,19,21H,5,7-12,14-15H2,(H,25,27)/t17-,19+,21+/m1/s1
InChIKeyDFUAYDGTMRKFLS-LMNJBCLMSA-N
XLogP4.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorophenyl)methyl]-3-[1-[(3S)-oxolane-3-carbonyl]piperidin-4-yl]propanamide
CID 25283323
N-[(3-chlorophenyl)methyl]-3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]propanamide
CID 42507954
methyl 4-[4-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-4-oxobutanoate
CID 26325736
N-[(3-chlorophenyl)methyl]-3-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]propanamide
CID 42159544
N-[(3-chlorophenyl)methyl]-3-[1-(thiadiazole-4-carbonyl)piperidin-4-yl]propanamide
CID 56702414
3-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 42516202
N-[(3-chlorophenyl)methyl]-3-[1-(4-cyano-2-pyridinyl)piperidin-4-yl]propanamide
CID 72855594
3-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 42240852
N-[(3-chlorophenyl)methyl]-3-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propanamide
CID 91833492
3-bromo-N-[(3-chlorophenyl)methyl]propanamide
CID 82109966
N-[(4-fluorophenyl)methyl]-3-[1-(furan-2-carbonyl)piperidin-4-yl]propanamide
CID 24817713
(2S)-N-[(3-chlorophenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide
CID 45141361

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide?
The IUPAC name of 3-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide (CID 42114617) is 3-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide?
The canonical SMILES for 3-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide is O=C(CCC1CCN(C(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)CC1)NCc1cccc(Cl)c1.
What is the InChIKey of 3-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide?
The InChIKey is DFUAYDGTMRKFLS-LMNJBCLMSA-N. The full InChI is InChI=1S/C23H29ClN2O2/c24-20-3-1-2-18(13-20)15-25-22(27)7-5-16-8-10-26(11-9-16)23(28)21-14-17-4-6-19(21)12-17/h1-4,6,13,16-17,19,21H,5,7-12,14-15H2,(H,25,27)/t17-,19+,21+/m1/s1.
What are the key properties of 3-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide?
3-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide has a molecular weight of 400.95 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide is sourced from PubChem (CID 42114617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).