4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide

C23H30N3O3+ — CID 8930945

IUPAC4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)C[NH+]2C[C@@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C23H29N3O3/c1-16-12-17(2)14-26(13-16)15-22(27)24-19-10-8-18(9-11-19)23(28)25-20-6-4-5-7-21(20)29-3/h4-11,16-17H,12-15H2,1-3H3,(H,24,27)(H,25,28)/p+1/t16-,17-/m0/s1
InChIKeyHSKSYTYENKLRCB-IRXDYDNUSA-O
MW396.51 g/mol
LogP2.45
Rot. Bonds6

About 4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide

4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide (PubChem CID 8930945) has the molecular formula C23H30N3O3+ and a molecular weight of 396.51 g/mol. Its IUPAC name is 4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide
PubChem CID8930945
Molecular FormulaC23H30N3O3+
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC Name4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)C[NH+]2C[C@@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C23H29N3O3/c1-16-12-17(2)14-26(13-16)15-22(27)24-19-10-8-18(9-11-19)23(28)25-20-6-4-5-7-21(20)29-3/h4-11,16-17H,12-15H2,1-3H3,(H,24,27)(H,25,28)/p+1/t16-,17-/m0/s1
InChIKeyHSKSYTYENKLRCB-IRXDYDNUSA-O
XLogP2.45
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 8583822
4-[[2-[cyclopentyl(methyl)amino]acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 16576369
4-[(2-cyclopentylacetyl)amino]-N-(2-methoxyphenyl)benzamide
CID 9244990
4-[3-[cyclopropyl-(4-methylcyclohexyl)amino]propanoylamino]-N-(2-methoxyphenyl)benzamide
CID 56525116
2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-iodophenyl)acetamide
CID 8930854
[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] cyclopropanecarboxylate
CID 7863287
ethyl 4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 8930587
4-[[2-(2-methoxyethoxy)acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 43037458
4-[[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 2441167
N-(2-methoxyphenyl)-4-[3-(2-methoxyphenyl)propanoylamino]benzamide
CID 7998968
4-[(4-fluorobenzoyl)amino]-N-(2-methoxyphenyl)benzamide
CID 2677066
methyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 8930705

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide?
The IUPAC name of 4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide (CID 8930945) is 4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide?
The canonical SMILES for 4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide is COc1ccccc1NC(=O)c1ccc(NC(=O)C[NH+]2C[C@@H](C)C[C@H](C)C2)cc1.
What is the InChIKey of 4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide?
The InChIKey is HSKSYTYENKLRCB-IRXDYDNUSA-O. The full InChI is InChI=1S/C23H29N3O3/c1-16-12-17(2)14-26(13-16)15-22(27)24-19-10-8-18(9-11-19)23(28)25-20-6-4-5-7-21(20)29-3/h4-11,16-17H,12-15H2,1-3H3,(H,24,27)(H,25,28)/p+1/t16-,17-/m0/s1.
What are the key properties of 4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide?
4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide has a molecular weight of 396.51 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide is sourced from PubChem (CID 8930945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).