(2S)-N-(methylcarbamoyl)-2-[methyl(4-phenylbutyl)amino]propanamide

C16H25N3O2 — CID 94184029

IUPAC(2S)-N-(methylcarbamoyl)-2-[methyl(4-phenylbutyl)amino]propanamide
SMILESCNC(=O)NC(=O)[C@H](C)N(C)CCCCc1ccccc1
InChIInChI=1S/C16H25N3O2/c1-13(15(20)18-16(21)17-2)19(3)12-8-7-11-14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12H2,1-3H3,(H2,17,18,20,21)/t13-/m0/s1
InChIKeyISICKPULKVWQIU-ZDUSSCGKSA-N
MW291.40 g/mol
LogP1.79
Rot. Bonds7

About (2S)-N-(methylcarbamoyl)-2-[methyl(4-phenylbutyl)amino]propanamide

(2S)-N-(methylcarbamoyl)-2-[methyl(4-phenylbutyl)amino]propanamide (PubChem CID 94184029) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is (2S)-N-(methylcarbamoyl)-2-[methyl(4-phenylbutyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(methylcarbamoyl)-2-[methyl(4-phenylbutyl)amino]propanamide
PubChem CID94184029
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name(2S)-N-(methylcarbamoyl)-2-[methyl(4-phenylbutyl)amino]propanamide
SMILESCNC(=O)NC(=O)[C@H](C)N(C)CCCCc1ccccc1
InChIInChI=1S/C16H25N3O2/c1-13(15(20)18-16(21)17-2)19(3)12-8-7-11-14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12H2,1-3H3,(H2,17,18,20,21)/t13-/m0/s1
InChIKeyISICKPULKVWQIU-ZDUSSCGKSA-N
XLogP1.79
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(methylcarbamoyl)-2-[methyl(3-phenoxypropyl)amino]propanamide
CID 37115733
N-(methylcarbamoyl)-2-[methyl(2-phenoxyethyl)amino]propanamide
CID 18083553
3-[methyl-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]propanoic acid
CID 60987240
2-[(3-aminophenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide
CID 43458016
(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-(methylcarbamoyl)propanamide
CID 8583899
(2R)-N-(methylcarbamoyl)-2-[methyl-[(4-methylphenyl)methyl]amino]propanamide
CID 9024362
(2S)-2-[(4-ethylphenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide
CID 8907646
(2R)-2-[(4-fluorophenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide
CID 9251723
3-(N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)propanoic acid
CID 60840258
(2R)-N-(methylcarbamoyl)-2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propanamide
CID 94469192
2-[(3-cyanophenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide
CID 42957830
1-[methyl(3-phenylpropyl)amino]ethanol
CID 67730739

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(methylcarbamoyl)-2-[methyl(4-phenylbutyl)amino]propanamide?
The IUPAC name of (2S)-N-(methylcarbamoyl)-2-[methyl(4-phenylbutyl)amino]propanamide (CID 94184029) is (2S)-N-(methylcarbamoyl)-2-[methyl(4-phenylbutyl)amino]propanamide.
What is the SMILES notation for (2S)-N-(methylcarbamoyl)-2-[methyl(4-phenylbutyl)amino]propanamide?
The canonical SMILES for (2S)-N-(methylcarbamoyl)-2-[methyl(4-phenylbutyl)amino]propanamide is CNC(=O)NC(=O)[C@H](C)N(C)CCCCc1ccccc1.
What is the InChIKey of (2S)-N-(methylcarbamoyl)-2-[methyl(4-phenylbutyl)amino]propanamide?
The InChIKey is ISICKPULKVWQIU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-13(15(20)18-16(21)17-2)19(3)12-8-7-11-14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12H2,1-3H3,(H2,17,18,20,21)/t13-/m0/s1.
What are the key properties of (2S)-N-(methylcarbamoyl)-2-[methyl(4-phenylbutyl)amino]propanamide?
(2S)-N-(methylcarbamoyl)-2-[methyl(4-phenylbutyl)amino]propanamide has a molecular weight of 291.40 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(methylcarbamoyl)-2-[methyl(4-phenylbutyl)amino]propanamide is sourced from PubChem (CID 94184029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).