3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide

C15H21N3O2 — CID 47146192

IUPAC3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide
SMILESC=CCNC(=O)Nc1ccc(NC(=O)CC(C)C)cc1
InChIInChI=1S/C15H21N3O2/c1-4-9-16-15(20)18-13-7-5-12(6-8-13)17-14(19)10-11(2)3/h4-8,11H,1,9-10H2,2-3H3,(H,17,19)(H2,16,18,20)
InChIKeyNJPSABVJINDBPC-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.98
Rot. Bonds6

About 3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide

3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide (PubChem CID 47146192) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide
PubChem CID47146192
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide
SMILESC=CCNC(=O)Nc1ccc(NC(=O)CC(C)C)cc1
InChIInChI=1S/C15H21N3O2/c1-4-9-16-15(20)18-13-7-5-12(6-8-13)17-14(19)10-11(2)3/h4-8,11H,1,9-10H2,2-3H3,(H,17,19)(H2,16,18,20)
InChIKeyNJPSABVJINDBPC-UHFFFAOYSA-N
XLogP2.98
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[4-(prop-2-enylcarbamoylamino)phenyl]pentanamide;hydrochloride
CID 120559670
3-[4-(prop-2-enylcarbamoylamino)phenyl]butanoic acid
CID 113420057
3-methyl-N-[4-(phenylcarbamoylamino)phenyl]butanamide
CID 17193970
1-(4-hydroxyphenyl)-3-prop-2-enylurea
CID 67731511
N-[4-(benzylcarbamoylamino)phenyl]-3-methylbutanamide
CID 32537851
4-amino-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide
CID 119278038
1-(4-aminophenyl)-3-prop-2-enylurea
CID 47002126
N-(4-hydroxyphenyl)-3-methylbutanamide
CID 836029
3-methyl-N-[4-(methylamino)phenyl]butanamide
CID 63090374
4-amino-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide;hydrochloride
CID 119278037
1-(4-phenylphenyl)-3-prop-2-enylurea
CID 23990496
N-[4-[[(2R)-2-but-3-enoxypropanoyl]amino]phenyl]-3-methylbutanamide
CID 94782069

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide?
The IUPAC name of 3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide (CID 47146192) is 3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide.
What is the SMILES notation for 3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide?
The canonical SMILES for 3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide is C=CCNC(=O)Nc1ccc(NC(=O)CC(C)C)cc1.
What is the InChIKey of 3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide?
The InChIKey is NJPSABVJINDBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-4-9-16-15(20)18-13-7-5-12(6-8-13)17-14(19)10-11(2)3/h4-8,11H,1,9-10H2,2-3H3,(H,17,19)(H2,16,18,20).
What are the key properties of 3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide?
3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide has a molecular weight of 275.35 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide is sourced from PubChem (CID 47146192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).