N-[3-[(4-chlorobutylamino)methyl]phenyl]-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide

C33H42ClN3O — CID 126696434

IUPACN-[3-[(4-chlorobutylamino)methyl]phenyl]-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide
SMILESCN(C)c1ccc(-c2ccc(CN(C(=O)C3CCCCC3)c3cccc(CNCCCCCl)c3)cc2)cc1
InChIInChI=1S/C33H42ClN3O/c1-36(2)31-19-17-29(18-20-31)28-15-13-26(14-16-28)25-37(33(38)30-10-4-3-5-11-30)32-12-8-9-27(23-32)24-35-22-7-6-21-34/h8-9,12-20,23,30,35H,3-7,10-11,21-22,24-25H2,1-2H3
InChIKeyARRFEUBFOKEDGA-UHFFFAOYSA-N
MW532.17 g/mol
LogP7.64
Rot. Bonds12

About N-[3-[(4-chlorobutylamino)methyl]phenyl]-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide

N-[3-[(4-chlorobutylamino)methyl]phenyl]-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide (PubChem CID 126696434) has the molecular formula C33H42ClN3O and a molecular weight of 532.17 g/mol. Its IUPAC name is N-[3-[(4-chlorobutylamino)methyl]phenyl]-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-[(4-chlorobutylamino)methyl]phenyl]-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide
PubChem CID126696434
Molecular FormulaC33H42ClN3O
Molecular Weight532.17 g/mol
Exact Mass531.30
IUPAC NameN-[3-[(4-chlorobutylamino)methyl]phenyl]-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide
SMILESCN(C)c1ccc(-c2ccc(CN(C(=O)C3CCCCC3)c3cccc(CNCCCCCl)c3)cc2)cc1
InChIInChI=1S/C33H42ClN3O/c1-36(2)31-19-17-29(18-20-31)28-15-13-26(14-16-28)25-37(33(38)30-10-4-3-5-11-30)32-12-8-9-27(23-32)24-35-22-7-6-21-34/h8-9,12-20,23,30,35H,3-7,10-11,21-22,24-25H2,1-2H3
InChIKeyARRFEUBFOKEDGA-UHFFFAOYSA-N
XLogP7.64
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.17
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxoprop-1-enyl]phenyl]cyclohexanecarboxamide;methoxymethane
CID 144922429
N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[methyl(propyl)amino]phenyl]cyclohexanecarboxamide
CID 145278184
methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate
CID 118367920
2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-N-methylanilino]acetic acid
CID 126696420
methyl 3-[2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-2-oxoethyl]benzoate
CID 153004400
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]but-2-enoate
CID 126717096
N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-(2-pyridin-2-ylethenyl)phenyl]cyclohexanecarboxamide
CID 135344271
N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-(5-methoxy-3-pyridinyl)phenyl]cyclohexanecarboxamide
CID 126696428
(E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid;N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxopent-1-enyl]phenyl]cyclohexanecarboxamide
CID 158927064
3-[4-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-2-pyridinyl]prop-2-enoic acid
CID 126696212
methyl 8-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]naphthalene-2-carboxylate
CID 126718550
2-(dimethylamino)ethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 135310315

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chlorobutylamino)methyl]phenyl]-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-[(4-chlorobutylamino)methyl]phenyl]-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide (CID 126696434) is N-[3-[(4-chlorobutylamino)methyl]phenyl]-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-[(4-chlorobutylamino)methyl]phenyl]-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-[(4-chlorobutylamino)methyl]phenyl]-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide is CN(C)c1ccc(-c2ccc(CN(C(=O)C3CCCCC3)c3cccc(CNCCCCCl)c3)cc2)cc1.
What is the InChIKey of N-[3-[(4-chlorobutylamino)methyl]phenyl]-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide?
The InChIKey is ARRFEUBFOKEDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN3O/c1-36(2)31-19-17-29(18-20-31)28-15-13-26(14-16-28)25-37(33(38)30-10-4-3-5-11-30)32-12-8-9-27(23-32)24-35-22-7-6-21-34/h8-9,12-20,23,30,35H,3-7,10-11,21-22,24-25H2,1-2H3.
What are the key properties of N-[3-[(4-chlorobutylamino)methyl]phenyl]-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide?
N-[3-[(4-chlorobutylamino)methyl]phenyl]-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide has a molecular weight of 532.17 g/mol, XLogP of 7.64, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-chlorobutylamino)methyl]phenyl]-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 126696434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).