4-ethyl-N-(3-imidazol-1-ylpropyl)-1,4-diazepane-1-carboxamide

C14H25N5O — CID 56793054

IUPAC4-ethyl-N-(3-imidazol-1-ylpropyl)-1,4-diazepane-1-carboxamide
SMILESCCN1CCCN(C(=O)NCCCn2ccnc2)CC1
InChIInChI=1S/C14H25N5O/c1-2-17-8-4-9-19(12-11-17)14(20)16-5-3-7-18-10-6-15-13-18/h6,10,13H,2-5,7-9,11-12H2,1H3,(H,16,20)
InChIKeyJWXOXHWIJYYLRQ-UHFFFAOYSA-N
MW279.39 g/mol
LogP1.01
Rot. Bonds5

About 4-ethyl-N-(3-imidazol-1-ylpropyl)-1,4-diazepane-1-carboxamide

4-ethyl-N-(3-imidazol-1-ylpropyl)-1,4-diazepane-1-carboxamide (PubChem CID 56793054) has the molecular formula C14H25N5O and a molecular weight of 279.39 g/mol. Its IUPAC name is 4-ethyl-N-(3-imidazol-1-ylpropyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-(3-imidazol-1-ylpropyl)-1,4-diazepane-1-carboxamide
PubChem CID56793054
Molecular FormulaC14H25N5O
Molecular Weight279.39 g/mol
Exact Mass279.21
IUPAC Name4-ethyl-N-(3-imidazol-1-ylpropyl)-1,4-diazepane-1-carboxamide
SMILESCCN1CCCN(C(=O)NCCCn2ccnc2)CC1
InChIInChI=1S/C14H25N5O/c1-2-17-8-4-9-19(12-11-17)14(20)16-5-3-7-18-10-6-15-13-18/h6,10,13H,2-5,7-9,11-12H2,1H3,(H,16,20)
InChIKeyJWXOXHWIJYYLRQ-UHFFFAOYSA-N
XLogP1.01
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Imidazol-1-ylbut-2-ynyl)-1,3,3-trimethylurea
CID 15065573
1-(4-Imidazol-1-ylbut-2-ynyl)imidazolidin-2-one
CID 15065575
N-(4-imidazol-1-ylbut-2-ynyl)acetamide
CID 15065586
N-butyl-N'-[3-(1H-imidazol-1-yl)propyl]ethanediamide
CID 565508
N-methyl-1H-imidazole-1-carboxamide
CID 12420700
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[3-(1H-imidazol-1-yl)propyl]urea
CID 659695
1-(3-(1H-imidazol-1-yl)propyl)-3-(1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl)urea
CID 659593
(2E)-2-(hydroxyimino)-N-[3-(1H-imidazol-1-yl)propyl]ethanamide
CID 9553256
[3-(1H-imidazol-1-yl)propyl](methyl)amine
CID 15034982
1-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea
CID 2969946
(2E)-2-(hydroxyimino)-N-[3-(1H-imidazol-1-yl)propyl]propanamide
CID 9614329
(3-(1H-Imidazol-1-yl)propyl)-2-cyano-3-methylguanidine
CID 11252738

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-(3-imidazol-1-ylpropyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-ethyl-N-(3-imidazol-1-ylpropyl)-1,4-diazepane-1-carboxamide (CID 56793054) is 4-ethyl-N-(3-imidazol-1-ylpropyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-ethyl-N-(3-imidazol-1-ylpropyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-ethyl-N-(3-imidazol-1-ylpropyl)-1,4-diazepane-1-carboxamide is CCN1CCCN(C(=O)NCCCn2ccnc2)CC1.
What is the InChIKey of 4-ethyl-N-(3-imidazol-1-ylpropyl)-1,4-diazepane-1-carboxamide?
The InChIKey is JWXOXHWIJYYLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O/c1-2-17-8-4-9-19(12-11-17)14(20)16-5-3-7-18-10-6-15-13-18/h6,10,13H,2-5,7-9,11-12H2,1H3,(H,16,20).
What are the key properties of 4-ethyl-N-(3-imidazol-1-ylpropyl)-1,4-diazepane-1-carboxamide?
4-ethyl-N-(3-imidazol-1-ylpropyl)-1,4-diazepane-1-carboxamide has a molecular weight of 279.39 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-(3-imidazol-1-ylpropyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 56793054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).