N'-(4-benzyl-4-morpholin-4-ylcyclohexyl)-N-[(3-methylphenyl)methyl]butanediamide

C29H39N3O3 — CID 66621495

IUPACN'-(4-benzyl-4-morpholin-4-ylcyclohexyl)-N-[(3-methylphenyl)methyl]butanediamide
SMILESCc1cccc(CNC(=O)CCC(=O)NC2CCC(Cc3ccccc3)(N3CCOCC3)CC2)c1
InChIInChI=1S/C29H39N3O3/c1-23-6-5-9-25(20-23)22-30-27(33)10-11-28(34)31-26-12-14-29(15-13-26,32-16-18-35-19-17-32)21-24-7-3-2-4-8-24/h2-9,20,26H,10-19,21-22H2,1H3,(H,30,33)(H,31,34)
InChIKeyIXKVCAJVEHFSBI-UHFFFAOYSA-N
MW477.65 g/mol
LogP3.76
Rot. Bonds9

About N'-(4-benzyl-4-morpholin-4-ylcyclohexyl)-N-[(3-methylphenyl)methyl]butanediamide

N'-(4-benzyl-4-morpholin-4-ylcyclohexyl)-N-[(3-methylphenyl)methyl]butanediamide (PubChem CID 66621495) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is N'-(4-benzyl-4-morpholin-4-ylcyclohexyl)-N-[(3-methylphenyl)methyl]butanediamide.

Molecular Properties

Compound NameN'-(4-benzyl-4-morpholin-4-ylcyclohexyl)-N-[(3-methylphenyl)methyl]butanediamide
PubChem CID66621495
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC NameN'-(4-benzyl-4-morpholin-4-ylcyclohexyl)-N-[(3-methylphenyl)methyl]butanediamide
SMILESCc1cccc(CNC(=O)CCC(=O)NC2CCC(Cc3ccccc3)(N3CCOCC3)CC2)c1
InChIInChI=1S/C29H39N3O3/c1-23-6-5-9-25(20-23)22-30-27(33)10-11-28(34)31-26-12-14-29(15-13-26,32-16-18-35-19-17-32)21-24-7-3-2-4-8-24/h2-9,20,26H,10-19,21-22H2,1H3,(H,30,33)(H,31,34)
InChIKeyIXKVCAJVEHFSBI-UHFFFAOYSA-N
XLogP3.76
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-methylphenyl)methyl]-3-morpholin-4-yl-3-oxopropanamide
CID 108943433
N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(4-methoxyphenyl)methyl]butanediamide
CID 11634099
N-[(3-methylphenyl)methyl]-3-(2-morpholin-4-ylethylamino)propanamide
CID 109016697
N-[(3-methylphenyl)methyl]-1-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
CID 108973043
3-(3-methylphenyl)-N-[(3S)-1-(2-morpholin-4-ylethyl)pyrrolidin-3-yl]propanamide
CID 95628573
N-[(3-methylphenyl)methyl]-4-oxo-4-phenylbutanamide
CID 33278184
N-[(3-methylphenyl)methyl]-2-(2-morpholin-4-ylethylamino)acetamide
CID 108994751
4-(4-benzylpiperidin-1-yl)-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-4-oxobutanamide
CID 11555185
N-[(3-methylphenyl)methyl]oxane-4-carboxamide
CID 30797255
N-[(3-methylphenyl)methyl]-2-(2-morpholin-4-ylanilino)acetamide
CID 108996983
1-[(3-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62096961
N-(4,4-difluorocyclohexyl)-3-(3-methylphenyl)propanamide
CID 121021894

Frequently Asked Questions

What is the IUPAC name of N'-(4-benzyl-4-morpholin-4-ylcyclohexyl)-N-[(3-methylphenyl)methyl]butanediamide?
The IUPAC name of N'-(4-benzyl-4-morpholin-4-ylcyclohexyl)-N-[(3-methylphenyl)methyl]butanediamide (CID 66621495) is N'-(4-benzyl-4-morpholin-4-ylcyclohexyl)-N-[(3-methylphenyl)methyl]butanediamide.
What is the SMILES notation for N'-(4-benzyl-4-morpholin-4-ylcyclohexyl)-N-[(3-methylphenyl)methyl]butanediamide?
The canonical SMILES for N'-(4-benzyl-4-morpholin-4-ylcyclohexyl)-N-[(3-methylphenyl)methyl]butanediamide is Cc1cccc(CNC(=O)CCC(=O)NC2CCC(Cc3ccccc3)(N3CCOCC3)CC2)c1.
What is the InChIKey of N'-(4-benzyl-4-morpholin-4-ylcyclohexyl)-N-[(3-methylphenyl)methyl]butanediamide?
The InChIKey is IXKVCAJVEHFSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-23-6-5-9-25(20-23)22-30-27(33)10-11-28(34)31-26-12-14-29(15-13-26,32-16-18-35-19-17-32)21-24-7-3-2-4-8-24/h2-9,20,26H,10-19,21-22H2,1H3,(H,30,33)(H,31,34).
What are the key properties of N'-(4-benzyl-4-morpholin-4-ylcyclohexyl)-N-[(3-methylphenyl)methyl]butanediamide?
N'-(4-benzyl-4-morpholin-4-ylcyclohexyl)-N-[(3-methylphenyl)methyl]butanediamide has a molecular weight of 477.65 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-benzyl-4-morpholin-4-ylcyclohexyl)-N-[(3-methylphenyl)methyl]butanediamide is sourced from PubChem (CID 66621495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).