2-carbamimidoyl-N-[(1R)-1-phenylpropyl]butanamide

C14H21N3O — CID 165438324

IUPAC2-carbamimidoyl-N-[(1R)-1-phenylpropyl]butanamide
SMILES[H]/N=C(\N)C(CC)C(=O)N[C@H](CC)c1ccccc1
InChIInChI=1S/C14H21N3O/c1-3-11(13(15)16)14(18)17-12(4-2)10-8-6-5-7-9-10/h5-9,11-12H,3-4H2,1-2H3,(H3,15,16)(H,17,18)/t11?,12-/m1/s1
InChIKeyTYWXIDDHXXORFL-PIJUOVFKSA-N
MW247.34 g/mol
LogP2.22
Rot. Bonds6

About 2-carbamimidoyl-N-[(1R)-1-phenylpropyl]butanamide

2-carbamimidoyl-N-[(1R)-1-phenylpropyl]butanamide (PubChem CID 165438324) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-carbamimidoyl-N-[(1R)-1-phenylpropyl]butanamide.

Molecular Properties

Compound Name2-carbamimidoyl-N-[(1R)-1-phenylpropyl]butanamide
PubChem CID165438324
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name2-carbamimidoyl-N-[(1R)-1-phenylpropyl]butanamide
SMILES[H]/N=C(\N)C(CC)C(=O)N[C@H](CC)c1ccccc1
InChIInChI=1S/C14H21N3O/c1-3-11(13(15)16)14(18)17-12(4-2)10-8-6-5-7-9-10/h5-9,11-12H,3-4H2,1-2H3,(H3,15,16)(H,17,18)/t11?,12-/m1/s1
InChIKeyTYWXIDDHXXORFL-PIJUOVFKSA-N
XLogP2.22
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-carbamimidoyl-N-[(1R)-1-phenylpropyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2-iminopentanoic acid
CID 174520946
3-amino-2-phenyl-N-(1-phenylpropyl)propanamide
CID 62878381
2-bromo-N-[(1R)-1-phenylpropyl]propanamide
CID 165438304
2-amino-3-methyl-N-(1-phenylpropyl)pentanamide
CID 62305056
(2S)-2-(methylamino)-N-(1-phenylpropyl)propanamide
CID 165438311
(2R)-2-amino-3-phenyl-N-(1-phenylpropyl)propanamide
CID 78988694
2-chloro-N-(1-phenylpropyl)pentanamide
CID 165438595
(2R)-2-cyano-N-[(1R)-1-phenylpropyl]propanamide
CID 94396295
2-amino-N-[1-(4-chlorophenyl)propyl]-2-phenylacetamide
CID 43704192
2-(aminomethyl)-4,4-dimethyl-N-(1-phenylpropyl)pentanamide
CID 107472030
1-N,4-N-bis(1-phenylpropyl)benzene-1,4-dicarboxamide
CID 43912072
2-acetamido-N-(1-phenylpropyl)-3-sulfanylpropanamide
CID 107769437

Frequently Asked Questions

What is the IUPAC name of 2-carbamimidoyl-N-[(1R)-1-phenylpropyl]butanamide?
The IUPAC name of 2-carbamimidoyl-N-[(1R)-1-phenylpropyl]butanamide (CID 165438324) is 2-carbamimidoyl-N-[(1R)-1-phenylpropyl]butanamide.
What is the SMILES notation for 2-carbamimidoyl-N-[(1R)-1-phenylpropyl]butanamide?
The canonical SMILES for 2-carbamimidoyl-N-[(1R)-1-phenylpropyl]butanamide is [H]/N=C(\N)C(CC)C(=O)N[C@H](CC)c1ccccc1.
What is the InChIKey of 2-carbamimidoyl-N-[(1R)-1-phenylpropyl]butanamide?
The InChIKey is TYWXIDDHXXORFL-PIJUOVFKSA-N. The full InChI is InChI=1S/C14H21N3O/c1-3-11(13(15)16)14(18)17-12(4-2)10-8-6-5-7-9-10/h5-9,11-12H,3-4H2,1-2H3,(H3,15,16)(H,17,18)/t11?,12-/m1/s1.
What are the key properties of 2-carbamimidoyl-N-[(1R)-1-phenylpropyl]butanamide?
2-carbamimidoyl-N-[(1R)-1-phenylpropyl]butanamide has a molecular weight of 247.34 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamimidoyl-N-[(1R)-1-phenylpropyl]butanamide is sourced from PubChem (CID 165438324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).