N-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide

C30H36N4O2 — CID 134475013

IUPACN-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
SMILESCC(C)N1CCC(CNC(=O)c2cccc([C@@H](C)NC(=O)c3ccc(-c4ccncc4)cc3)c2)CC1
InChIInChI=1S/C30H36N4O2/c1-21(2)34-17-13-23(14-18-34)20-32-29(35)28-6-4-5-27(19-28)22(3)33-30(36)26-9-7-24(8-10-26)25-11-15-31-16-12-25/h4-12,15-16,19,21-23H,13-14,17-18,20H2,1-3H3,(H,32,35)(H,33,36)/t22-/m1/s1
InChIKeyPCYMBJXWBGCZAZ-JOCHJYFZSA-N
MW484.64 g/mol
LogP5.09
Rot. Bonds8

About N-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide

N-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide (PubChem CID 134475013) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 g/mol. Its IUPAC name is N-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
PubChem CID134475013
Molecular FormulaC30H36N4O2
Molecular Weight484.64 g/mol
Exact Mass484.28
IUPAC NameN-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
SMILESCC(C)N1CCC(CNC(=O)c2cccc([C@@H](C)NC(=O)c3ccc(-c4ccncc4)cc3)c2)CC1
InChIInChI=1S/C30H36N4O2/c1-21(2)34-17-13-23(14-18-34)20-32-29(35)28-6-4-5-27(19-28)22(3)33-30(36)26-9-7-24(8-10-26)25-11-15-31-16-12-25/h4-12,15-16,19,21-23H,13-14,17-18,20H2,1-3H3,(H,32,35)(H,33,36)/t22-/m1/s1
InChIKeyPCYMBJXWBGCZAZ-JOCHJYFZSA-N
XLogP5.09
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 40146
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CID 9869033
CID 25134625
CID 25134625
CID 44430519
CID 44430519
CID 3530525
CID 3530525
CID 2801003
CID 2801003
CID 5193384
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CID 9860439
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CID 10979734

Frequently Asked Questions

What is the IUPAC name of N-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
The IUPAC name of N-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide (CID 134475013) is N-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide.
What is the SMILES notation for N-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
The canonical SMILES for N-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide is CC(C)N1CCC(CNC(=O)c2cccc([C@@H](C)NC(=O)c3ccc(-c4ccncc4)cc3)c2)CC1.
What is the InChIKey of N-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
The InChIKey is PCYMBJXWBGCZAZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H36N4O2/c1-21(2)34-17-13-23(14-18-34)20-32-29(35)28-6-4-5-27(19-28)22(3)33-30(36)26-9-7-24(8-10-26)25-11-15-31-16-12-25/h4-12,15-16,19,21-23H,13-14,17-18,20H2,1-3H3,(H,32,35)(H,33,36)/t22-/m1/s1.
What are the key properties of N-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
N-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide has a molecular weight of 484.64 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide is sourced from PubChem (CID 134475013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).