4-(3-methoxypropyl)-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide

C17H28N4O2 — CID 56793069

IUPAC4-(3-methoxypropyl)-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide
SMILESCOCCCN1CCCN(C(=O)NCCc2ccccn2)CC1
InChIInChI=1S/C17H28N4O2/c1-23-15-5-11-20-10-4-12-21(14-13-20)17(22)19-9-7-16-6-2-3-8-18-16/h2-3,6,8H,4-5,7,9-15H2,1H3,(H,19,22)
InChIKeyZXVGNUHMQFKEJQ-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.38
Rot. Bonds7

About 4-(3-methoxypropyl)-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide

4-(3-methoxypropyl)-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide (PubChem CID 56793069) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(3-methoxypropyl)-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide
PubChem CID56793069
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name4-(3-methoxypropyl)-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide
SMILESCOCCCN1CCCN(C(=O)NCCc2ccccn2)CC1
InChIInChI=1S/C17H28N4O2/c1-23-15-5-11-20-10-4-12-21(14-13-20)17(22)19-9-7-16-6-2-3-8-18-16/h2-3,6,8H,4-5,7,9-15H2,1H3,(H,19,22)
InChIKeyZXVGNUHMQFKEJQ-UHFFFAOYSA-N
XLogP1.38
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.38
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

4-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113104916
4-methylsulfonyl-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide
CID 119069721
4-(2-methoxyphenyl)-N-(2-pyridin-2-ylethyl)piperazine-1-carboxamide
CID 51274227
3-ethyl-N-(2-pyridin-2-ylethyl)piperidine-1-carboxamide
CID 86999163
3,5-dimethyl-N-(2-pyridin-2-ylethyl)piperidine-1-carboxamide
CID 47128142
4-methyl-1-(2-pyridin-2-ylethylcarbamoyl)piperidine-4-carboxylic acid
CID 63123409
2-methyl-1-(5-piperidin-1-ylpentyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111782050
tert-butyl 4-[3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111192556
N-[(2-chlorophenyl)methyl]-4-(3-methoxypropyl)piperazine-1-carboxamide
CID 113105167
3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one
CID 71923297
1-(2-pyridin-2-ylethylcarbamoyl)piperidine-3-carboxylic acid
CID 43318489
N-[3-(dimethylamino)propyl]-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113106252

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(3-methoxypropyl)-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide (CID 56793069) is 4-(3-methoxypropyl)-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(3-methoxypropyl)-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(3-methoxypropyl)-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide is COCCCN1CCCN(C(=O)NCCc2ccccn2)CC1.
What is the InChIKey of 4-(3-methoxypropyl)-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is ZXVGNUHMQFKEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-23-15-5-11-20-10-4-12-21(14-13-20)17(22)19-9-7-16-6-2-3-8-18-16/h2-3,6,8H,4-5,7,9-15H2,1H3,(H,19,22).
What are the key properties of 4-(3-methoxypropyl)-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide?
4-(3-methoxypropyl)-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 320.44 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-N-(2-pyridin-2-ylethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 56793069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).