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

C11H19N5O — CID 42625386

IUPACN-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide
SMILESCCCC(=O)N/C(N)=N/CCCc1cnc[nH]1
InChIInChI=1S/C11H19N5O/c1-2-4-10(17)16-11(12)14-6-3-5-9-7-13-8-15-9/h7-8H,2-6H2,1H3,(H,13,15)(H3,12,14,16,17)
InChIKeyXVZKDKXYAADAMU-UHFFFAOYSA-N
MW237.31 g/mol
LogP0.57
Rot. Bonds6

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

N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide (PubChem CID 42625386) has the molecular formula C11H19N5O and a molecular weight of 237.31 g/mol. Its IUPAC name is N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide.

Molecular Properties

Compound NameN-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide
PubChem CID42625386
Molecular FormulaC11H19N5O
Molecular Weight237.31 g/mol
Exact Mass237.16
IUPAC NameN-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide
SMILESCCCC(=O)N/C(N)=N/CCCc1cnc[nH]1
InChIInChI=1S/C11H19N5O/c1-2-4-10(17)16-11(12)14-6-3-5-9-7-13-8-15-9/h7-8H,2-6H2,1H3,(H,13,15)(H3,12,14,16,17)
InChIKeyXVZKDKXYAADAMU-UHFFFAOYSA-N
XLogP0.57
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 50.57
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]butanamide?
The IUPAC name of N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide (CID 42625386) is N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide.
What is the SMILES notation for N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide?
The canonical SMILES for N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide is CCCC(=O)N/C(N)=N/CCCc1cnc[nH]1.
What is the InChIKey of N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide?
The InChIKey is XVZKDKXYAADAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O/c1-2-4-10(17)16-11(12)14-6-3-5-9-7-13-8-15-9/h7-8H,2-6H2,1H3,(H,13,15)(H3,12,14,16,17).
What are the key properties of N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide?
N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide has a molecular weight of 237.31 g/mol, XLogP of 0.57, 6 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]butanamide is sourced from PubChem (CID 42625386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).