2-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)-2-propylpentanamide

C14H25N5O2 — CID 76925978

IUPAC2-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)-2-propylpentanamide
SMILESCCCC(CCC)(C(=O)NCCn1ccnc1)C(N)=NO
InChIInChI=1S/C14H25N5O2/c1-3-5-14(6-4-2,12(15)18-21)13(20)17-8-10-19-9-7-16-11-19/h7,9,11,21H,3-6,8,10H2,1-2H3,(H2,15,18)(H,17,20)
InChIKeyJTLCBPKZKRPTKM-UHFFFAOYSA-N
MW295.39 g/mol
LogP1.33
Rot. Bonds9

About 2-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)-2-propylpentanamide

2-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)-2-propylpentanamide (PubChem CID 76925978) has the molecular formula C14H25N5O2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)-2-propylpentanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)-2-propylpentanamide
PubChem CID76925978
Molecular FormulaC14H25N5O2
Molecular Weight295.39 g/mol
Exact Mass295.20
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)-2-propylpentanamide
SMILESCCCC(CCC)(C(=O)NCCn1ccnc1)C(N)=NO
InChIInChI=1S/C14H25N5O2/c1-3-5-14(6-4-2,12(15)18-21)13(20)17-8-10-19-9-7-16-11-19/h7,9,11,21H,3-6,8,10H2,1-2H3,(H2,15,18)(H,17,20)
InChIKeyJTLCBPKZKRPTKM-UHFFFAOYSA-N
XLogP1.33
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-hydroxyimino-N-(3-imidazol-1-ylpropyl)-2,2-dimethylpropanamide
CID 76920009
2-amino-N-(2-imidazol-1-ylethyl)-2-methylpropanamide
CID 61325537
2-hydroxy-N-(2-imidazol-1-ylethyl)-2-methylpropanamide
CID 103429654
2-imidazol-1-ylethylurea
CID 61061185
2-(ethylamino)-N-(2-imidazol-1-ylethyl)-2-methylpropanamide
CID 62836681
1-(2-imidazol-1-ylethyl)-3-methylurea
CID 58988197
3-amino-N-(2-imidazol-1-ylethyl)-3-sulfanylidenepropanamide
CID 61460885
2-(N'-hydroxycarbamimidoyl)-N-(1,2-oxazol-5-ylmethyl)-2-propylpentanamide
CID 106421903
(2S)-2-amino-N-(2-imidazol-1-ylethyl)-3-methylpentanamide
CID 61326563
2-bromo-N-(2-imidazol-1-ylethyl)propanamide
CID 82108600
3-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)benzamide
CID 76904561
3-imidazol-1-ylpropylurea
CID 22179621

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)-2-propylpentanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)-2-propylpentanamide (CID 76925978) is 2-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)-2-propylpentanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)-2-propylpentanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)-2-propylpentanamide is CCCC(CCC)(C(=O)NCCn1ccnc1)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)-2-propylpentanamide?
The InChIKey is JTLCBPKZKRPTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O2/c1-3-5-14(6-4-2,12(15)18-21)13(20)17-8-10-19-9-7-16-11-19/h7,9,11,21H,3-6,8,10H2,1-2H3,(H2,15,18)(H,17,20).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)-2-propylpentanamide?
2-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)-2-propylpentanamide has a molecular weight of 295.39 g/mol, XLogP of 1.33, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)-2-propylpentanamide is sourced from PubChem (CID 76925978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).