(2S)-2-acetamido-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)propanamide

C22H31N3O5 — CID 7407179

IUPAC(2S)-2-acetamido-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)C3CC3)CC2)cc1OC
InChIInChI=1S/C22H31N3O5/c1-14(26)23-18(12-15-4-7-19(29-2)20(13-15)30-3)21(27)24-17-8-10-25(11-9-17)22(28)16-5-6-16/h4,7,13,16-18H,5-6,8-12H2,1-3H3,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKeyJKNGIEAHPCODTB-SFHVURJKSA-N
MW417.51 g/mol
LogP1.27
Rot. Bonds8

About (2S)-2-acetamido-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)propanamide

(2S)-2-acetamido-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)propanamide (PubChem CID 7407179) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)propanamide
PubChem CID7407179
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name(2S)-2-acetamido-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)C3CC3)CC2)cc1OC
InChIInChI=1S/C22H31N3O5/c1-14(26)23-18(12-15-4-7-19(29-2)20(13-15)30-3)21(27)24-17-8-10-25(11-9-17)22(28)16-5-6-16/h4,7,13,16-18H,5-6,8-12H2,1-3H3,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKeyJKNGIEAHPCODTB-SFHVURJKSA-N
XLogP1.27
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)propanamide
CID 3227061
4-[[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-(4-methylphenyl)piperidine-1-carboxamide
CID 6487379
2-acetamido-3-(3,4-dimethoxyphenyl)-N-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]propanamide
CID 3227064
2-acetamido-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(2,5-dimethoxyphenyl)propanamide
CID 6490067
2-acetamido-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(3,4-difluorophenyl)propanamide
CID 155900097
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)acetamide
CID 55691105
2-acetamido-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(2,3-dimethoxyphenyl)propanamide
CID 6490056
2-acetamido-3-phenyl-N-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]propanamide
CID 652749
N-(1-acetylpiperidin-4-yl)-3-(3,4-dimethoxyphenyl)propanamide
CID 51203874
2-acetamido-3-(3,5-dimethoxyphenyl)-N-[1-(4-methylbenzoyl)piperidin-4-yl]propanamide
CID 3227076
N-[1-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 46540029
2-(3,4-dimethoxyphenyl)-N-[1-(oxolane-2-carbonyl)piperidin-4-yl]acetamide
CID 108558758

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)propanamide?
The IUPAC name of (2S)-2-acetamido-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)propanamide (CID 7407179) is (2S)-2-acetamido-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-acetamido-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)propanamide is COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)C3CC3)CC2)cc1OC.
What is the InChIKey of (2S)-2-acetamido-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)propanamide?
The InChIKey is JKNGIEAHPCODTB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-14(26)23-18(12-15-4-7-19(29-2)20(13-15)30-3)21(27)24-17-8-10-25(11-9-17)22(28)16-5-6-16/h4,7,13,16-18H,5-6,8-12H2,1-3H3,(H,23,26)(H,24,27)/t18-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)propanamide?
(2S)-2-acetamido-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)propanamide has a molecular weight of 417.51 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 7407179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).