3-methyl-N-[[3-[(propylcarbamoylamino)methyl]phenyl]methyl]butanamide

C17H27N3O2 — CID 23879599

IUPAC3-methyl-N-[[3-[(propylcarbamoylamino)methyl]phenyl]methyl]butanamide
SMILESCCCNC(=O)NCc1cccc(CNC(=O)CC(C)C)c1
InChIInChI=1S/C17H27N3O2/c1-4-8-18-17(22)20-12-15-7-5-6-14(10-15)11-19-16(21)9-13(2)3/h5-7,10,13H,4,8-9,11-12H2,1-3H3,(H,19,21)(H2,18,20,22)
InChIKeyHFGNJKXXKYBXSR-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.56
Rot. Bonds8

About 3-methyl-N-[[3-[(propylcarbamoylamino)methyl]phenyl]methyl]butanamide

3-methyl-N-[[3-[(propylcarbamoylamino)methyl]phenyl]methyl]butanamide (PubChem CID 23879599) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 3-methyl-N-[[3-[(propylcarbamoylamino)methyl]phenyl]methyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[[3-[(propylcarbamoylamino)methyl]phenyl]methyl]butanamide
PubChem CID23879599
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name3-methyl-N-[[3-[(propylcarbamoylamino)methyl]phenyl]methyl]butanamide
SMILESCCCNC(=O)NCc1cccc(CNC(=O)CC(C)C)c1
InChIInChI=1S/C17H27N3O2/c1-4-8-18-17(22)20-12-15-7-5-6-14(10-15)11-19-16(21)9-13(2)3/h5-7,10,13H,4,8-9,11-12H2,1-3H3,(H,19,21)(H2,18,20,22)
InChIKeyHFGNJKXXKYBXSR-UHFFFAOYSA-N
XLogP2.56
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-ethylphenyl)methyl]-3-methylbutanamide
CID 70824104
3-[(propylcarbamoylamino)methyl]benzoic acid
CID 60895496
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-methylbutanamide
CID 47074469
N'-[[3-[[[2-oxo-2-(propylamino)acetyl]amino]methyl]phenyl]methyl]-N-propyloxamide
CID 2901283
N-[[3-[(2-methylpropylcarbamoylamino)methyl]phenyl]methyl]-2-phenylacetamide
CID 23826181
3-[[(4-ethylphenyl)methylcarbamoylamino]methyl]-N-propylbenzamide
CID 119041393
2-methyl-N-[[3-[(2-phenylethylcarbamoylamino)methyl]phenyl]methyl]pentanamide
CID 23903259
1-[(4-butan-2-ylphenyl)methyl]-3-propylurea
CID 110774875
N-[3-[(3-aminobutanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride
CID 119745470
N-[(3,4-difluorophenyl)methyl]-3-methylbutanamide
CID 110781014
1-[(3-methylphenyl)methyl]-3-(2-methylpropyl)urea
CID 47159778
3-[[(3-amino-3-phenylpropanoyl)amino]methyl]-N-propylbenzamide;hydrochloride
CID 119949768

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[3-[(propylcarbamoylamino)methyl]phenyl]methyl]butanamide?
The IUPAC name of 3-methyl-N-[[3-[(propylcarbamoylamino)methyl]phenyl]methyl]butanamide (CID 23879599) is 3-methyl-N-[[3-[(propylcarbamoylamino)methyl]phenyl]methyl]butanamide.
What is the SMILES notation for 3-methyl-N-[[3-[(propylcarbamoylamino)methyl]phenyl]methyl]butanamide?
The canonical SMILES for 3-methyl-N-[[3-[(propylcarbamoylamino)methyl]phenyl]methyl]butanamide is CCCNC(=O)NCc1cccc(CNC(=O)CC(C)C)c1.
What is the InChIKey of 3-methyl-N-[[3-[(propylcarbamoylamino)methyl]phenyl]methyl]butanamide?
The InChIKey is HFGNJKXXKYBXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-4-8-18-17(22)20-12-15-7-5-6-14(10-15)11-19-16(21)9-13(2)3/h5-7,10,13H,4,8-9,11-12H2,1-3H3,(H,19,21)(H2,18,20,22).
What are the key properties of 3-methyl-N-[[3-[(propylcarbamoylamino)methyl]phenyl]methyl]butanamide?
3-methyl-N-[[3-[(propylcarbamoylamino)methyl]phenyl]methyl]butanamide has a molecular weight of 305.42 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[3-[(propylcarbamoylamino)methyl]phenyl]methyl]butanamide is sourced from PubChem (CID 23879599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).