4-(6-chloropyridine-3-carbonyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide

C20H23ClN4O2 — CID 23913452

IUPAC4-(6-chloropyridine-3-carbonyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NCCc1ccccc1)N1CCCN(C(=O)c2ccc(Cl)nc2)CC1
InChIInChI=1S/C20H23ClN4O2/c21-18-8-7-17(15-23-18)19(26)24-11-4-12-25(14-13-24)20(27)22-10-9-16-5-2-1-3-6-16/h1-3,5-8,15H,4,9-14H2,(H,22,27)
InChIKeyICDXKXAZQYOATD-UHFFFAOYSA-N
MW386.88 g/mol
LogP2.84
Rot. Bonds4

About 4-(6-chloropyridine-3-carbonyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide

4-(6-chloropyridine-3-carbonyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide (PubChem CID 23913452) has the molecular formula C20H23ClN4O2 and a molecular weight of 386.88 g/mol. Its IUPAC name is 4-(6-chloropyridine-3-carbonyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(6-chloropyridine-3-carbonyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide
PubChem CID23913452
Molecular FormulaC20H23ClN4O2
Molecular Weight386.88 g/mol
Exact Mass386.15
IUPAC Name4-(6-chloropyridine-3-carbonyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NCCc1ccccc1)N1CCCN(C(=O)c2ccc(Cl)nc2)CC1
InChIInChI=1S/C20H23ClN4O2/c21-18-8-7-17(15-23-18)19(26)24-11-4-12-25(14-13-24)20(27)22-10-9-16-5-2-1-3-6-16/h1-3,5-8,15H,4,9-14H2,(H,22,27)
InChIKeyICDXKXAZQYOATD-UHFFFAOYSA-N
XLogP2.84
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(2-phenylethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
CID 119074881
4-(3-methylsulfonylbenzoyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide
CID 24735667
4-[2-[(4-benzylpiperazine-1-carbonyl)amino]ethyl]benzoic acid
CID 174672061
4-(1,3-benzodioxole-5-carbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 23819713
4-(cyclopentanecarbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 23819080
N-(2-phenylethyl)-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113108912
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(6-chloro-3-pyridinyl)methanone
CID 26756608
(6-chloro-3-pyridinyl)-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methanone
CID 134062230
2-[4-(6-chloropyridine-3-carbonyl)piperazine-1-carbonyl]-4-(2-phenylethyl)pyrido[2,3-b]pyrazin-3-one
CID 134797301
azepan-1-yl-[6-[2-(3-chlorophenyl)ethylamino]-3-pyridinyl]methanone
CID 109161934
4-[(4-methylphenyl)methyl]-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113107023
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(6-chloro-3-pyridinyl)methanone
CID 26757204

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloropyridine-3-carbonyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(6-chloropyridine-3-carbonyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide (CID 23913452) is 4-(6-chloropyridine-3-carbonyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(6-chloropyridine-3-carbonyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(6-chloropyridine-3-carbonyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide is O=C(NCCc1ccccc1)N1CCCN(C(=O)c2ccc(Cl)nc2)CC1.
What is the InChIKey of 4-(6-chloropyridine-3-carbonyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is ICDXKXAZQYOATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2/c21-18-8-7-17(15-23-18)19(26)24-11-4-12-25(14-13-24)20(27)22-10-9-16-5-2-1-3-6-16/h1-3,5-8,15H,4,9-14H2,(H,22,27).
What are the key properties of 4-(6-chloropyridine-3-carbonyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide?
4-(6-chloropyridine-3-carbonyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 386.88 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloropyridine-3-carbonyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 23913452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).