N-[4-(dimethylamino)cyclohexyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide

C29H34N4O3 — CID 134475015

IUPACN-[4-(dimethylamino)cyclohexyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
SMILESCN(C)C1CCC(NC(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)CC1
InChIInChI=1S/C29H34N4O3/c1-33(2)26-12-10-25(11-13-26)31-29(36)24-5-3-4-23(18-24)27(19-34)32-28(35)22-8-6-20(7-9-22)21-14-16-30-17-15-21/h3-9,14-18,25-27,34H,10-13,19H2,1-2H3,(H,31,36)(H,32,35)/t25?,26?,27-/m1/s1
InChIKeyBUCGMTWDLLTLNX-WZDPVOGJSA-N
MW486.62 g/mol
LogP3.81
Rot. Bonds8

About N-[4-(dimethylamino)cyclohexyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide

N-[4-(dimethylamino)cyclohexyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide (PubChem CID 134475015) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is N-[4-(dimethylamino)cyclohexyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)cyclohexyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
PubChem CID134475015
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC NameN-[4-(dimethylamino)cyclohexyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
SMILESCN(C)C1CCC(NC(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)CC1
InChIInChI=1S/C29H34N4O3/c1-33(2)26-12-10-25(11-13-26)31-29(36)24-5-3-4-23(18-24)27(19-34)32-28(35)22-8-6-20(7-9-22)21-14-16-30-17-15-21/h3-9,14-18,25-27,34H,10-13,19H2,1-2H3,(H,31,36)(H,32,35)/t25?,26?,27-/m1/s1
InChIKeyBUCGMTWDLLTLNX-WZDPVOGJSA-N
XLogP3.81
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)cyclohexyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
The IUPAC name of N-[4-(dimethylamino)cyclohexyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide (CID 134475015) is N-[4-(dimethylamino)cyclohexyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide.
What is the SMILES notation for N-[4-(dimethylamino)cyclohexyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
The canonical SMILES for N-[4-(dimethylamino)cyclohexyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide is CN(C)C1CCC(NC(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)CC1.
What is the InChIKey of N-[4-(dimethylamino)cyclohexyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
The InChIKey is BUCGMTWDLLTLNX-WZDPVOGJSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-33(2)26-12-10-25(11-13-26)31-29(36)24-5-3-4-23(18-24)27(19-34)32-28(35)22-8-6-20(7-9-22)21-14-16-30-17-15-21/h3-9,14-18,25-27,34H,10-13,19H2,1-2H3,(H,31,36)(H,32,35)/t25?,26?,27-/m1/s1.
What are the key properties of N-[4-(dimethylamino)cyclohexyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
N-[4-(dimethylamino)cyclohexyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide has a molecular weight of 486.62 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)cyclohexyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide is sourced from PubChem (CID 134475015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).