N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide

C16H21N5O — CID 25149712

IUPACN-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide
SMILESN/C(=N\CCCc1cnc[nH]1)NC(=O)CCc1ccccc1
InChIInChI=1S/C16H21N5O/c17-16(19-10-4-7-14-11-18-12-20-14)21-15(22)9-8-13-5-2-1-3-6-13/h1-3,5-6,11-12H,4,7-10H2,(H,18,20)(H3,17,19,21,22)
InChIKeyPUDXEVBPMISDEU-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.41
Rot. Bonds7

About N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide

N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide (PubChem CID 25149712) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide
PubChem CID25149712
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC NameN-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide
SMILESN/C(=N\CCCc1cnc[nH]1)NC(=O)CCc1ccccc1
InChIInChI=1S/C16H21N5O/c17-16(19-10-4-7-14-11-18-12-20-14)21-15(22)9-8-13-5-2-1-3-6-13/h1-3,5-6,11-12H,4,7-10H2,(H,18,20)(H3,17,19,21,22)
InChIKeyPUDXEVBPMISDEU-UHFFFAOYSA-N
XLogP1.41
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide?
The IUPAC name of N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide (CID 25149712) is N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide.
What is the SMILES notation for N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide?
The canonical SMILES for N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide is N/C(=N\CCCc1cnc[nH]1)NC(=O)CCc1ccccc1.
What is the InChIKey of N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide?
The InChIKey is PUDXEVBPMISDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c17-16(19-10-4-7-14-11-18-12-20-14)21-15(22)9-8-13-5-2-1-3-6-13/h1-3,5-6,11-12H,4,7-10H2,(H,18,20)(H3,17,19,21,22).
What are the key properties of N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide?
N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide has a molecular weight of 299.38 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide is sourced from PubChem (CID 25149712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).