1-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide

C16H23ClN3O2+ — CID 8530820

IUPAC1-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
SMILESC[C@@H](NC(=O)C[NH+]1CCC(C(N)=O)CC1)c1cccc(Cl)c1
InChIInChI=1S/C16H22ClN3O2/c1-11(13-3-2-4-14(17)9-13)19-15(21)10-20-7-5-12(6-8-20)16(18)22/h2-4,9,11-12H,5-8,10H2,1H3,(H2,18,22)(H,19,21)/p+1/t11-/m1/s1
InChIKeyVGSHJJRVHMQVSX-LLVKDONJSA-O
MW324.83 g/mol
LogP0.30
Rot. Bonds5

About 1-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide

1-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide (PubChem CID 8530820) has the molecular formula C16H23ClN3O2+ and a molecular weight of 324.83 g/mol. Its IUPAC name is 1-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
PubChem CID8530820
Molecular FormulaC16H23ClN3O2+
Molecular Weight324.83 g/mol
Exact Mass324.15
IUPAC Name1-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
SMILESC[C@@H](NC(=O)C[NH+]1CCC(C(N)=O)CC1)c1cccc(Cl)c1
InChIInChI=1S/C16H22ClN3O2/c1-11(13-3-2-4-14(17)9-13)19-15(21)10-20-7-5-12(6-8-20)16(18)22/h2-4,9,11-12H,5-8,10H2,1H3,(H2,18,22)(H,19,21)/p+1/t11-/m1/s1
InChIKeyVGSHJJRVHMQVSX-LLVKDONJSA-O
XLogP0.30
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8546566
1-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8557038
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(cyclopropylamino)acetamide
CID 81372786
methyl 1-[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742013
N-[1-(3-chlorophenyl)ethyl]-2-(cyclopropylmethylamino)acetamide
CID 54913622
2-chloro-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 3764710
2-(4-aminopiperidin-1-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 81371581
3-amino-N-[1-(3-chlorophenyl)ethyl]butanamide;hydrochloride
CID 119685358
4-amino-N-[(1R)-1-(3-chlorophenyl)ethyl]cyclohexane-1-carboxamide
CID 81371570
4-amino-N-[1-(3-chlorophenyl)ethyl]cyclohexane-1-carboxamide
CID 54913905
N-[1-(3-chlorophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 60640928
1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531176

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide (CID 8530820) is 1-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide is C[C@@H](NC(=O)C[NH+]1CCC(C(N)=O)CC1)c1cccc(Cl)c1.
What is the InChIKey of 1-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The InChIKey is VGSHJJRVHMQVSX-LLVKDONJSA-O. The full InChI is InChI=1S/C16H22ClN3O2/c1-11(13-3-2-4-14(17)9-13)19-15(21)10-20-7-5-12(6-8-20)16(18)22/h2-4,9,11-12H,5-8,10H2,1H3,(H2,18,22)(H,19,21)/p+1/t11-/m1/s1.
What are the key properties of 1-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide?
1-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide has a molecular weight of 324.83 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 8530820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).