N-[(1S,2R)-2-[2-(4-methoxyanilino)ethylcarbamoyl]cyclohexyl]-4-(quinolin-4-ylmethoxy)benzamide

C33H36N4O4 — CID 58808370

IUPACN-[(1S,2R)-2-[2-(4-methoxyanilino)ethylcarbamoyl]cyclohexyl]-4-(quinolin-4-ylmethoxy)benzamide
SMILESCOc1ccc(NCCNC(=O)[C@@H]2CCCC[C@@H]2NC(=O)c2ccc(OCc3ccnc4ccccc34)cc2)cc1
InChIInChI=1S/C33H36N4O4/c1-40-26-16-12-25(13-17-26)34-20-21-36-33(39)29-7-3-5-9-31(29)37-32(38)23-10-14-27(15-11-23)41-22-24-18-19-35-30-8-4-2-6-28(24)30/h2,4,6,8,10-19,29,31,34H,3,5,7,9,20-22H2,1H3,(H,36,39)(H,37,38)/t29-,31+/m1/s1
InChIKeyFMBLFMYKZQLSDK-VEEOACQBSA-N
MW552.68 g/mol
LogP5.34
Rot. Bonds11

About N-[(1S,2R)-2-[2-(4-methoxyanilino)ethylcarbamoyl]cyclohexyl]-4-(quinolin-4-ylmethoxy)benzamide

N-[(1S,2R)-2-[2-(4-methoxyanilino)ethylcarbamoyl]cyclohexyl]-4-(quinolin-4-ylmethoxy)benzamide (PubChem CID 58808370) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is N-[(1S,2R)-2-[2-(4-methoxyanilino)ethylcarbamoyl]cyclohexyl]-4-(quinolin-4-ylmethoxy)benzamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[2-(4-methoxyanilino)ethylcarbamoyl]cyclohexyl]-4-(quinolin-4-ylmethoxy)benzamide
PubChem CID58808370
Molecular FormulaC33H36N4O4
Molecular Weight552.68 g/mol
Exact Mass552.27
IUPAC NameN-[(1S,2R)-2-[2-(4-methoxyanilino)ethylcarbamoyl]cyclohexyl]-4-(quinolin-4-ylmethoxy)benzamide
SMILESCOc1ccc(NCCNC(=O)[C@@H]2CCCC[C@@H]2NC(=O)c2ccc(OCc3ccnc4ccccc34)cc2)cc1
InChIInChI=1S/C33H36N4O4/c1-40-26-16-12-25(13-17-26)34-20-21-36-33(39)29-7-3-5-9-31(29)37-32(38)23-10-14-27(15-11-23)41-22-24-18-19-35-30-8-4-2-6-28(24)30/h2,4,6,8,10-19,29,31,34H,3,5,7,9,20-22H2,1H3,(H,36,39)(H,37,38)/t29-,31+/m1/s1
InChIKeyFMBLFMYKZQLSDK-VEEOACQBSA-N
XLogP5.34
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(1S,2R)-2-[2-(4-methoxyanilino)ethylcarbamoyl]cyclohexyl]-4-(quinolin-4-ylmethoxy)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S,2S)-2-(hydroxycarbamoyl)cyclopentyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid
CID 87907442
N-[(1R,2S)-2-[(4-methoxyphenyl)methylcarbamoyl]cyclopentyl]pyridine-4-carboxamide
CID 91913019
N-[2-(hydroxycarbamoyl)cyclopentyl]-6-[(2-methylquinolin-4-yl)methoxy]naphthalene-2-carboxamide
CID 22258460
4-methoxy-N-(quinolin-4-ylmethyl)benzamide
CID 110734220
(3R,4R)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-3-carboxamide
CID 87907236
(3R,4S)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-3-carboxamide
CID 87907192
N-[2-methyl-6-(methylamino)cyclohexyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 20729957
N-[(1R,2S)-2-[(2,5-dimethoxyphenyl)methylcarbamoyl]cyclopentyl]pyridine-4-carboxamide
CID 91913023
methyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]oxolane-3-carboxylate
CID 68858445
N-[2-(azetidin-1-yl)-6-(hydroxycarbamoyl)cyclohexyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 20729933
cis-ethyl (1S,3R)-3-hydroxy-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexane-1-carboxylate
CID 58582396
(3R,4S)-1-(2,2-dimethylpropanoyl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide
CID 87907354

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[2-(4-methoxyanilino)ethylcarbamoyl]cyclohexyl]-4-(quinolin-4-ylmethoxy)benzamide?
The IUPAC name of N-[(1S,2R)-2-[2-(4-methoxyanilino)ethylcarbamoyl]cyclohexyl]-4-(quinolin-4-ylmethoxy)benzamide (CID 58808370) is N-[(1S,2R)-2-[2-(4-methoxyanilino)ethylcarbamoyl]cyclohexyl]-4-(quinolin-4-ylmethoxy)benzamide.
What is the SMILES notation for N-[(1S,2R)-2-[2-(4-methoxyanilino)ethylcarbamoyl]cyclohexyl]-4-(quinolin-4-ylmethoxy)benzamide?
The canonical SMILES for N-[(1S,2R)-2-[2-(4-methoxyanilino)ethylcarbamoyl]cyclohexyl]-4-(quinolin-4-ylmethoxy)benzamide is COc1ccc(NCCNC(=O)[C@@H]2CCCC[C@@H]2NC(=O)c2ccc(OCc3ccnc4ccccc34)cc2)cc1.
What is the InChIKey of N-[(1S,2R)-2-[2-(4-methoxyanilino)ethylcarbamoyl]cyclohexyl]-4-(quinolin-4-ylmethoxy)benzamide?
The InChIKey is FMBLFMYKZQLSDK-VEEOACQBSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-40-26-16-12-25(13-17-26)34-20-21-36-33(39)29-7-3-5-9-31(29)37-32(38)23-10-14-27(15-11-23)41-22-24-18-19-35-30-8-4-2-6-28(24)30/h2,4,6,8,10-19,29,31,34H,3,5,7,9,20-22H2,1H3,(H,36,39)(H,37,38)/t29-,31+/m1/s1.
What are the key properties of N-[(1S,2R)-2-[2-(4-methoxyanilino)ethylcarbamoyl]cyclohexyl]-4-(quinolin-4-ylmethoxy)benzamide?
N-[(1S,2R)-2-[2-(4-methoxyanilino)ethylcarbamoyl]cyclohexyl]-4-(quinolin-4-ylmethoxy)benzamide has a molecular weight of 552.68 g/mol, XLogP of 5.34, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[2-(4-methoxyanilino)ethylcarbamoyl]cyclohexyl]-4-(quinolin-4-ylmethoxy)benzamide is sourced from PubChem (CID 58808370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).