N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-4-phenylbutanamide

C17H23N5O — CID 25149427

IUPACN-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-4-phenylbutanamide
SMILESN/C(=N\CCCc1cnc[nH]1)NC(=O)CCCc1ccccc1
InChIInChI=1S/C17H23N5O/c18-17(20-11-5-9-15-12-19-13-21-15)22-16(23)10-4-8-14-6-2-1-3-7-14/h1-3,6-7,12-13H,4-5,8-11H2,(H,19,21)(H3,18,20,22,23)
InChIKeyNJDNYPJEXDZZKT-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.80
Rot. Bonds8

About N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-4-phenylbutanamide

N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-4-phenylbutanamide (PubChem CID 25149427) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-4-phenylbutanamide
PubChem CID25149427
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC NameN-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-4-phenylbutanamide
SMILESN/C(=N\CCCc1cnc[nH]1)NC(=O)CCCc1ccccc1
InChIInChI=1S/C17H23N5O/c18-17(20-11-5-9-15-12-19-13-21-15)22-16(23)10-4-8-14-6-2-1-3-7-14/h1-3,6-7,12-13H,4-5,8-11H2,(H,19,21)(H3,18,20,22,23)
InChIKeyNJDNYPJEXDZZKT-UHFFFAOYSA-N
XLogP1.80
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.80
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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Related Compounds

4-benzyl-1H-imidazole
CID 594090
(1H-imidazol-4-yl)(phenyl)methanone
CID 556113
3-[4-(1H-imidazol-4-yl)butyl]-1-(2-phenylethyl)thiourea
CID 10017821
4-(8-Phenyl-oct-3-ynyl)-1H-imidazole
CID 9794983
Fub 349
CID 9990388
4-Biphenyl-3-ylmethyl-1H-imidazole
CID 24738376
N-(Carboxymethyl)-N-(3-Phenylpropyl)glycyl-N-Methyl-L-Histidinamide
CID 54589400
6-((2-(1H-Imidazol-5-yl)ethyl)amino)-N-(4-(trifluoromethyl)phenyl)heptanamide
CID 124846
N-[2-(1H-imidazol-5-yl)ethyl]-4-phenylbenzamide
CID 7694012
Nalpha-Cinnamoylhistamine
CID 5475190
Phenylahistin
CID 9798496
Histidylphenylalanine
CID 152198

Frequently Asked Questions

What is the IUPAC name of N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-4-phenylbutanamide?
The IUPAC name of N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-4-phenylbutanamide (CID 25149427) is N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-4-phenylbutanamide.
What is the SMILES notation for N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-4-phenylbutanamide?
The canonical SMILES for N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-4-phenylbutanamide is N/C(=N\CCCc1cnc[nH]1)NC(=O)CCCc1ccccc1.
What is the InChIKey of N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-4-phenylbutanamide?
The InChIKey is NJDNYPJEXDZZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c18-17(20-11-5-9-15-12-19-13-21-15)22-16(23)10-4-8-14-6-2-1-3-7-14/h1-3,6-7,12-13H,4-5,8-11H2,(H,19,21)(H3,18,20,22,23).
What are the key properties of N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-4-phenylbutanamide?
N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-4-phenylbutanamide has a molecular weight of 313.40 g/mol, XLogP of 1.80, 8 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]-4-phenylbutanamide is sourced from PubChem (CID 25149427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).