N-[amino(phenyl)methyl]-2-[3-[[1-(3-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexane-1-carboxamide

C29H35N3O2 — CID 142142230

IUPACN-[amino(phenyl)methyl]-2-[3-[[1-(3-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexane-1-carboxamide
SMILESCC(NCc1cccc(C2CCCCC2C(=O)NC(N)c2ccccc2)c1)c1cccc(O)c1
InChIInChI=1S/C29H35N3O2/c1-20(23-12-8-14-25(33)18-23)31-19-21-9-7-13-24(17-21)26-15-5-6-16-27(26)29(34)32-28(30)22-10-3-2-4-11-22/h2-4,7-14,17-18,20,26-28,31,33H,5-6,15-16,19,30H2,1H3,(H,32,34)
InChIKeyUIICTAGKRMUXNH-UHFFFAOYSA-N
MW457.62 g/mol
LogP5.29
Rot. Bonds8

About N-[amino(phenyl)methyl]-2-[3-[[1-(3-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexane-1-carboxamide

N-[amino(phenyl)methyl]-2-[3-[[1-(3-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 142142230) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is N-[amino(phenyl)methyl]-2-[3-[[1-(3-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[amino(phenyl)methyl]-2-[3-[[1-(3-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexane-1-carboxamide
PubChem CID142142230
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC NameN-[amino(phenyl)methyl]-2-[3-[[1-(3-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexane-1-carboxamide
SMILESCC(NCc1cccc(C2CCCCC2C(=O)NC(N)c2ccccc2)c1)c1cccc(O)c1
InChIInChI=1S/C29H35N3O2/c1-20(23-12-8-14-25(33)18-23)31-19-21-9-7-13-24(17-21)26-15-5-6-16-27(26)29(34)32-28(30)22-10-3-2-4-11-22/h2-4,7-14,17-18,20,26-28,31,33H,5-6,15-16,19,30H2,1H3,(H,32,34)
InChIKeyUIICTAGKRMUXNH-UHFFFAOYSA-N
XLogP5.29
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2S)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide
CID 90904357
2-amino-N-[1-(3-hydroxyphenyl)ethyl]cyclopentane-1-carboxamide
CID 64823129
cis-(1S,2R)-N-[(1S)-1-phenylethyl]-2-(4-phenylmethoxyphenyl)cyclohexane-1-carboxamide
CID 86595093
3-[1-[(4-cyclopropylphenyl)methylamino]ethyl]phenol
CID 79978926
3-[1-(2-phenylethylamino)ethyl]phenol
CID 43194109
4-[[1-(3-hydroxyphenyl)ethylamino]methyl]benzamide
CID 43791628
3-[(1R)-1-[[(1R,2R)-2-phenylcyclopropyl]methylamino]ethyl]phenol;tungsten
CID 59930174
3-[1-(cyclobutylmethylamino)ethyl]phenol
CID 43298395
3-[[[(1S)-1-phenylethyl]amino]methyl]benzamide
CID 28564891
3-[1-[(3,5-dichlorophenyl)methylamino]ethyl]phenol
CID 60790186
3-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]phenol
CID 43221156
N-[[3-[2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide
CID 142142241

Frequently Asked Questions

What is the IUPAC name of N-[amino(phenyl)methyl]-2-[3-[[1-(3-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[amino(phenyl)methyl]-2-[3-[[1-(3-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexane-1-carboxamide (CID 142142230) is N-[amino(phenyl)methyl]-2-[3-[[1-(3-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[amino(phenyl)methyl]-2-[3-[[1-(3-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[amino(phenyl)methyl]-2-[3-[[1-(3-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexane-1-carboxamide is CC(NCc1cccc(C2CCCCC2C(=O)NC(N)c2ccccc2)c1)c1cccc(O)c1.
What is the InChIKey of N-[amino(phenyl)methyl]-2-[3-[[1-(3-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexane-1-carboxamide?
The InChIKey is UIICTAGKRMUXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-20(23-12-8-14-25(33)18-23)31-19-21-9-7-13-24(17-21)26-15-5-6-16-27(26)29(34)32-28(30)22-10-3-2-4-11-22/h2-4,7-14,17-18,20,26-28,31,33H,5-6,15-16,19,30H2,1H3,(H,32,34).
What are the key properties of N-[amino(phenyl)methyl]-2-[3-[[1-(3-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexane-1-carboxamide?
N-[amino(phenyl)methyl]-2-[3-[[1-(3-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 457.62 g/mol, XLogP of 5.29, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(phenyl)methyl]-2-[3-[[1-(3-hydroxyphenyl)ethylamino]methyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 142142230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).