N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-N'-[(1R)-1-phenylethyl]butanediamide

C26H35N3O2 — CID 97088995

IUPACN-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-N'-[(1R)-1-phenylethyl]butanediamide
SMILESC[C@@H](NC(=O)CCC(=O)Nc1ccccc1CN(C)C1CCCCC1)c1ccccc1
InChIInChI=1S/C26H35N3O2/c1-20(21-11-5-3-6-12-21)27-25(30)17-18-26(31)28-24-16-10-9-13-22(24)19-29(2)23-14-7-4-8-15-23/h3,5-6,9-13,16,20,23H,4,7-8,14-15,17-19H2,1-2H3,(H,27,30)(H,28,31)/t20-/m1/s1
InChIKeySVJDLEXKCPXNRJ-HXUWFJFHSA-N
MW421.59 g/mol
LogP5.05
Rot. Bonds9

About N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-N'-[(1R)-1-phenylethyl]butanediamide

N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-N'-[(1R)-1-phenylethyl]butanediamide (PubChem CID 97088995) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-N'-[(1R)-1-phenylethyl]butanediamide.

Molecular Properties

Compound NameN-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-N'-[(1R)-1-phenylethyl]butanediamide
PubChem CID97088995
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC NameN-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-N'-[(1R)-1-phenylethyl]butanediamide
SMILESC[C@@H](NC(=O)CCC(=O)Nc1ccccc1CN(C)C1CCCCC1)c1ccccc1
InChIInChI=1S/C26H35N3O2/c1-20(21-11-5-3-6-12-21)27-25(30)17-18-26(31)28-24-16-10-9-13-22(24)19-29(2)23-14-7-4-8-15-23/h3,5-6,9-13,16,20,23H,4,7-8,14-15,17-19H2,1-2H3,(H,27,30)(H,28,31)/t20-/m1/s1
InChIKeySVJDLEXKCPXNRJ-HXUWFJFHSA-N
XLogP5.05
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-N'-[(1R)-1-phenylethyl]butanediamide with MolForge

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Related Compounds

N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-phenylsulfanylpropanamide
CID 55527708
2-[cyclohexyl(methyl)amino]-N-[(1R)-1-phenylethyl]acetamide
CID 8004439
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(2-fluorophenyl)sulfanylpropanamide
CID 52556439
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-phenoxypropanamide
CID 42940630
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111432249
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(2-methoxyphenyl)acetamide
CID 51307622
N-cyclododecyl-N'-(1-phenylethyl)butanediamide
CID 4025526
cis-(1S,2R)-2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 166254818
1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(3-hydroxybutyl)urea
CID 111336789
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-piperidin-3-ylbutanamide;dihydrochloride
CID 119828880
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(3,5-dimethylphenoxy)acetamide
CID 18146366
2-[azepan-4-yl(methyl)amino]-N-(1-phenylethyl)acetamide
CID 104979577

Frequently Asked Questions

What is the IUPAC name of N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-N'-[(1R)-1-phenylethyl]butanediamide?
The IUPAC name of N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-N'-[(1R)-1-phenylethyl]butanediamide (CID 97088995) is N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-N'-[(1R)-1-phenylethyl]butanediamide.
What is the SMILES notation for N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-N'-[(1R)-1-phenylethyl]butanediamide?
The canonical SMILES for N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-N'-[(1R)-1-phenylethyl]butanediamide is C[C@@H](NC(=O)CCC(=O)Nc1ccccc1CN(C)C1CCCCC1)c1ccccc1.
What is the InChIKey of N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-N'-[(1R)-1-phenylethyl]butanediamide?
The InChIKey is SVJDLEXKCPXNRJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-20(21-11-5-3-6-12-21)27-25(30)17-18-26(31)28-24-16-10-9-13-22(24)19-29(2)23-14-7-4-8-15-23/h3,5-6,9-13,16,20,23H,4,7-8,14-15,17-19H2,1-2H3,(H,27,30)(H,28,31)/t20-/m1/s1.
What are the key properties of N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-N'-[(1R)-1-phenylethyl]butanediamide?
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-N'-[(1R)-1-phenylethyl]butanediamide has a molecular weight of 421.59 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-N'-[(1R)-1-phenylethyl]butanediamide is sourced from PubChem (CID 97088995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).