2-amino-N-[1-[(2S,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]benzamide

C33H40N4O2 — CID 86756202

IUPAC2-amino-N-[1-[(2S,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]benzamide
SMILESCc1cc(C)cc(C(=O)N2CC[C@H](N3CCC(NC(=O)c4ccccc4N)CC3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C33H40N4O2/c1-23-18-24(2)20-26(19-23)33(39)37-17-14-28(22-29(37)21-25-8-4-3-5-9-25)36-15-12-27(13-16-36)35-32(38)30-10-6-7-11-31(30)34/h3-11,18-20,27-29H,12-17,21-22,34H2,1-2H3,(H,35,38)/t28-,29-/m0/s1
InChIKeyDVLHRHQXZZKXCH-VMPREFPWSA-N
MW524.71 g/mol
LogP5.00
Rot. Bonds6

About 2-amino-N-[1-[(2S,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]benzamide

2-amino-N-[1-[(2S,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]benzamide (PubChem CID 86756202) has the molecular formula C33H40N4O2 and a molecular weight of 524.71 g/mol. Its IUPAC name is 2-amino-N-[1-[(2S,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name2-amino-N-[1-[(2S,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]benzamide
PubChem CID86756202
Molecular FormulaC33H40N4O2
Molecular Weight524.71 g/mol
Exact Mass524.32
IUPAC Name2-amino-N-[1-[(2S,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]benzamide
SMILESCc1cc(C)cc(C(=O)N2CC[C@H](N3CCC(NC(=O)c4ccccc4N)CC3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C33H40N4O2/c1-23-18-24(2)20-26(19-23)33(39)37-17-14-28(22-29(37)21-25-8-4-3-5-9-25)36-15-12-27(13-16-36)35-32(38)30-10-6-7-11-31(30)34/h3-11,18-20,27-29H,12-17,21-22,34H2,1-2H3,(H,35,38)/t28-,29-/m0/s1
InChIKeyDVLHRHQXZZKXCH-VMPREFPWSA-N
XLogP5.00
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.71
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-N-[1-[(2S,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]benzamide with MolForge

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Related Compounds

[(2S,4S)-4-(4-aminopiperidin-1-yl)-2-benzylpiperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 86756203
1-[2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenylpiperidine-4-carboxylic acid
CID 18319943
1-[1-[(2R,4R)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]-3-propanoylbenzimidazol-2-one
CID 22947871
[(2S,4S)-2-benzyl-4-(2-ethylanilino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 67702793
[(2R,4S)-2-benzyl-4-[2-(2-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57185217
[(2S,4S)-2-benzyl-4-[2-(2-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57261989
[(2S,4R)-2-benzyl-4-(pyridin-3-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57019367
[(2R,4S)-2-benzyl-4-[2-[4-(trifluoromethyl)phenyl]ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57031360
1-benzyl-1-[(2R,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]urea
CID 57238379
[(2R,4S)-2-benzyl-4-[2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57167688
N-[(2R,4S)-2-[(4-cyanophenyl)methyl]-1-(3,5-dimethylbenzoyl)piperidin-4-yl]acetamide
CID 54236554
[(2R,4S)-2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57011750

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[(2S,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]benzamide?
The IUPAC name of 2-amino-N-[1-[(2S,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]benzamide (CID 86756202) is 2-amino-N-[1-[(2S,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]benzamide.
What is the SMILES notation for 2-amino-N-[1-[(2S,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]benzamide?
The canonical SMILES for 2-amino-N-[1-[(2S,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]benzamide is Cc1cc(C)cc(C(=O)N2CC[C@H](N3CCC(NC(=O)c4ccccc4N)CC3)C[C@@H]2Cc2ccccc2)c1.
What is the InChIKey of 2-amino-N-[1-[(2S,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]benzamide?
The InChIKey is DVLHRHQXZZKXCH-VMPREFPWSA-N. The full InChI is InChI=1S/C33H40N4O2/c1-23-18-24(2)20-26(19-23)33(39)37-17-14-28(22-29(37)21-25-8-4-3-5-9-25)36-15-12-27(13-16-36)35-32(38)30-10-6-7-11-31(30)34/h3-11,18-20,27-29H,12-17,21-22,34H2,1-2H3,(H,35,38)/t28-,29-/m0/s1.
What are the key properties of 2-amino-N-[1-[(2S,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]benzamide?
2-amino-N-[1-[(2S,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]benzamide has a molecular weight of 524.71 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[(2S,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]benzamide is sourced from PubChem (CID 86756202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).