4-(aminomethyl)-N-[3-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide

C35H40N8O4 — CID 123780777

IUPAC4-(aminomethyl)-N-[3-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)NC(Cc2ccc(-c3cccc(C(=O)N4CCOCC4)c3)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C35H40N8O4/c36-22-24-6-10-27(11-7-24)33(44)38-31(34(45)37-30-14-12-26(13-15-30)32-39-41-42-40-32)20-23-4-8-25(9-5-23)28-2-1-3-29(21-28)35(46)43-16-18-47-19-17-43/h1-5,8-9,12-15,21,24,27,31H,6-7,10-11,16-20,22,36H2,(H,37,45)(H,38,44)(H,39,40,41,42)
InChIKeyKZEHCELFUFZCST-UHFFFAOYSA-N
MW636.76 g/mol
LogP3.44
Rot. Bonds10

About 4-(aminomethyl)-N-[3-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[3-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide (PubChem CID 123780777) has the molecular formula C35H40N8O4 and a molecular weight of 636.76 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[3-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
PubChem CID123780777
Molecular FormulaC35H40N8O4
Molecular Weight636.76 g/mol
Exact Mass636.32
IUPAC Name4-(aminomethyl)-N-[3-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)NC(Cc2ccc(-c3cccc(C(=O)N4CCOCC4)c3)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C35H40N8O4/c36-22-24-6-10-27(11-7-24)33(44)38-31(34(45)37-30-14-12-26(13-15-30)32-39-41-42-40-32)20-23-4-8-25(9-5-23)28-2-1-3-29(21-28)35(46)43-16-18-47-19-17-43/h1-5,8-9,12-15,21,24,27,31H,6-7,10-11,16-20,22,36H2,(H,37,45)(H,38,44)(H,39,40,41,42)
InChIKeyKZEHCELFUFZCST-UHFFFAOYSA-N
XLogP3.44
TPSA168.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.76
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-(aminomethyl)-N-[3-[4-methyl-3-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
CID 123986650
3-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 122459803
N-[2-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]phenyl]oxane-4-carboxamide;hydrochloride
CID 122462066
4-(aminomethyl)-N-[1-oxo-3-[4-[2-(piperidine-1-carbonyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
CID 123354430
4-(aminomethyl)-N-[(2S)-3-[4-[2-methyl-5-(piperazine-1-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 122459794
4-(aminomethyl)-N-[(2S)-3-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 122528478
4-(aminomethyl)-N-[(2S)-3-[4-[2-fluoro-3-(piperazine-1-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 122459868
4-(aminomethyl)-N-[1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
CID 123225133
4-[3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 123890881
N-[3-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 123527403
3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-5-methyl-N-piperidin-4-ylbenzamide
CID 123937500
2-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-ylbenzamide;hydrochloride
CID 122462061

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[3-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[3-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide (CID 123780777) is 4-(aminomethyl)-N-[3-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[3-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[3-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide is NCC1CCC(C(=O)NC(Cc2ccc(-c3cccc(C(=O)N4CCOCC4)c3)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1.
What is the InChIKey of 4-(aminomethyl)-N-[3-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is KZEHCELFUFZCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N8O4/c36-22-24-6-10-27(11-7-24)33(44)38-31(34(45)37-30-14-12-26(13-15-30)32-39-41-42-40-32)20-23-4-8-25(9-5-23)28-2-1-3-29(21-28)35(46)43-16-18-47-19-17-43/h1-5,8-9,12-15,21,24,27,31H,6-7,10-11,16-20,22,36H2,(H,37,45)(H,38,44)(H,39,40,41,42).
What are the key properties of 4-(aminomethyl)-N-[3-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[3-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 636.76 g/mol, XLogP of 3.44, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[3-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 123780777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).