N-[4-(4-chlorophenyl)phenyl]-3-[4-[(2-cyclohexylethylamino)methyl]phenyl]prop-2-ynamide

C30H31ClN2O — CID 68819131

IUPACN-[4-(4-chlorophenyl)phenyl]-3-[4-[(2-cyclohexylethylamino)methyl]phenyl]prop-2-ynamide
SMILESO=C(C#Cc1ccc(CNCCC2CCCCC2)cc1)Nc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H31ClN2O/c31-28-15-11-26(12-16-28)27-13-17-29(18-14-27)33-30(34)19-10-24-6-8-25(9-7-24)22-32-21-20-23-4-2-1-3-5-23/h6-9,11-18,23,32H,1-5,20-22H2,(H,33,34)
InChIKeyUFCRDZMYEGQPDR-UHFFFAOYSA-N
MW471.04 g/mol
LogP7.06
Rot. Bonds7

About N-[4-(4-chlorophenyl)phenyl]-3-[4-[(2-cyclohexylethylamino)methyl]phenyl]prop-2-ynamide

N-[4-(4-chlorophenyl)phenyl]-3-[4-[(2-cyclohexylethylamino)methyl]phenyl]prop-2-ynamide (PubChem CID 68819131) has the molecular formula C30H31ClN2O and a molecular weight of 471.04 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)phenyl]-3-[4-[(2-cyclohexylethylamino)methyl]phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)phenyl]-3-[4-[(2-cyclohexylethylamino)methyl]phenyl]prop-2-ynamide
PubChem CID68819131
Molecular FormulaC30H31ClN2O
Molecular Weight471.04 g/mol
Exact Mass470.21
IUPAC NameN-[4-(4-chlorophenyl)phenyl]-3-[4-[(2-cyclohexylethylamino)methyl]phenyl]prop-2-ynamide
SMILESO=C(C#Cc1ccc(CNCCC2CCCCC2)cc1)Nc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H31ClN2O/c31-28-15-11-26(12-16-28)27-13-17-29(18-14-27)33-30(34)19-10-24-6-8-25(9-7-24)22-32-21-20-23-4-2-1-3-5-23/h6-9,11-18,23,32H,1-5,20-22H2,(H,33,34)
InChIKeyUFCRDZMYEGQPDR-UHFFFAOYSA-N
XLogP7.06
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.04
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-cyclohexylethanamine
CID 63448624
2-(4-chlorophenyl)-N-[4-(2-cyclohexylethoxy)phenyl]acetamide
CID 17137705
1-[2-(4-chlorophenyl)ethyl]-3-(2-cyclohexylethyl)urea
CID 108888706
2-cyclopentyl-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 60732889
4-[5-[(2-cyclohexylethylamino)methyl]-2-fluorophenyl]benzamide;hydrochloride
CID 68605128
2-cyclopentyl-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 60732970
4-[(2-cyclohexylethylamino)methyl]-N,N-diethylaniline
CID 63448419
4-[3-[(2-cyclohexylethylamino)methyl]-4-fluorophenyl]benzamide
CID 58276415
N-[(3-bromo-4-fluorophenyl)methyl]-2-cyclohexylethanamine
CID 63448345
4-chloro-N-[4-(2-cyclohexylethoxy)phenyl]benzamide
CID 17137638
2-cyclohexyl-N-[4-(3-hydroxyprop-1-ynyl)phenyl]acetamide
CID 60803962
N-[3-[(2-cyclohexylethylamino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 113225311

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)phenyl]-3-[4-[(2-cyclohexylethylamino)methyl]phenyl]prop-2-ynamide?
The IUPAC name of N-[4-(4-chlorophenyl)phenyl]-3-[4-[(2-cyclohexylethylamino)methyl]phenyl]prop-2-ynamide (CID 68819131) is N-[4-(4-chlorophenyl)phenyl]-3-[4-[(2-cyclohexylethylamino)methyl]phenyl]prop-2-ynamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)phenyl]-3-[4-[(2-cyclohexylethylamino)methyl]phenyl]prop-2-ynamide?
The canonical SMILES for N-[4-(4-chlorophenyl)phenyl]-3-[4-[(2-cyclohexylethylamino)methyl]phenyl]prop-2-ynamide is O=C(C#Cc1ccc(CNCCC2CCCCC2)cc1)Nc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[4-(4-chlorophenyl)phenyl]-3-[4-[(2-cyclohexylethylamino)methyl]phenyl]prop-2-ynamide?
The InChIKey is UFCRDZMYEGQPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O/c31-28-15-11-26(12-16-28)27-13-17-29(18-14-27)33-30(34)19-10-24-6-8-25(9-7-24)22-32-21-20-23-4-2-1-3-5-23/h6-9,11-18,23,32H,1-5,20-22H2,(H,33,34).
What are the key properties of N-[4-(4-chlorophenyl)phenyl]-3-[4-[(2-cyclohexylethylamino)methyl]phenyl]prop-2-ynamide?
N-[4-(4-chlorophenyl)phenyl]-3-[4-[(2-cyclohexylethylamino)methyl]phenyl]prop-2-ynamide has a molecular weight of 471.04 g/mol, XLogP of 7.06, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)phenyl]-3-[4-[(2-cyclohexylethylamino)methyl]phenyl]prop-2-ynamide is sourced from PubChem (CID 68819131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).