N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3-phenylbutanamide

C17H23N5O — CID 90667228

IUPACN-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3-phenylbutanamide
SMILESCC(CC(=O)N/C(N)=N/CCCc1ncc[nH]1)c1ccccc1
InChIInChI=1S/C17H23N5O/c1-13(14-6-3-2-4-7-14)12-16(23)22-17(18)21-9-5-8-15-19-10-11-20-15/h2-4,6-7,10-11,13H,5,8-9,12H2,1H3,(H,19,20)(H3,18,21,22,23)
InChIKeyQVYRMWULYINFSR-UHFFFAOYSA-N
MW313.41 g/mol
LogP1.97
Rot. Bonds7

About N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3-phenylbutanamide

N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3-phenylbutanamide (PubChem CID 90667228) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3-phenylbutanamide.

Molecular Properties

Compound NameN-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3-phenylbutanamide
PubChem CID90667228
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC NameN-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3-phenylbutanamide
SMILESCC(CC(=O)N/C(N)=N/CCCc1ncc[nH]1)c1ccccc1
InChIInChI=1S/C17H23N5O/c1-13(14-6-3-2-4-7-14)12-16(23)22-17(18)21-9-5-8-15-19-10-11-20-15/h2-4,6-7,10-11,13H,5,8-9,12H2,1H3,(H,19,20)(H3,18,21,22,23)
InChIKeyQVYRMWULYINFSR-UHFFFAOYSA-N
XLogP1.97
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 51.97
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-2-yl)propyl]carbamimidoyl]-3-phenylbutanamide?
The IUPAC name of N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3-phenylbutanamide (CID 90667228) is N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3-phenylbutanamide.
What is the SMILES notation for N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3-phenylbutanamide?
The canonical SMILES for N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3-phenylbutanamide is CC(CC(=O)N/C(N)=N/CCCc1ncc[nH]1)c1ccccc1.
What is the InChIKey of N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3-phenylbutanamide?
The InChIKey is QVYRMWULYINFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-13(14-6-3-2-4-7-14)12-16(23)22-17(18)21-9-5-8-15-19-10-11-20-15/h2-4,6-7,10-11,13H,5,8-9,12H2,1H3,(H,19,20)(H3,18,21,22,23).
What are the key properties of N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3-phenylbutanamide?
N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3-phenylbutanamide has a molecular weight of 313.41 g/mol, XLogP of 1.97, 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-2-yl)propyl]carbamimidoyl]-3-phenylbutanamide is sourced from PubChem (CID 90667228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).