4-[(4-chlorophenyl)methyl]-N-[6-(2-methoxyethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide

C21H27ClN4O3 — CID 55743349

IUPAC4-[(4-chlorophenyl)methyl]-N-[6-(2-methoxyethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide
SMILESCOCCOc1ccc(NC(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)cn1
InChIInChI=1S/C21H27ClN4O3/c1-28-13-14-29-20-8-7-19(15-23-20)24-21(27)26-10-2-9-25(11-12-26)16-17-3-5-18(22)6-4-17/h3-8,15H,2,9-14,16H2,1H3,(H,24,27)
InChIKeyAJOLYCUKVOQBGO-UHFFFAOYSA-N
MW418.93 g/mol
LogP3.50
Rot. Bonds7

About 4-[(4-chlorophenyl)methyl]-N-[6-(2-methoxyethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide

4-[(4-chlorophenyl)methyl]-N-[6-(2-methoxyethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide (PubChem CID 55743349) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-N-[6-(2-methoxyethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-N-[6-(2-methoxyethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide
PubChem CID55743349
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Name4-[(4-chlorophenyl)methyl]-N-[6-(2-methoxyethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide
SMILESCOCCOc1ccc(NC(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)cn1
InChIInChI=1S/C21H27ClN4O3/c1-28-13-14-29-20-8-7-19(15-23-20)24-21(27)26-10-2-9-25(11-12-26)16-17-3-5-18(22)6-4-17/h3-8,15H,2,9-14,16H2,1H3,(H,24,27)
InChIKeyAJOLYCUKVOQBGO-UHFFFAOYSA-N
XLogP3.50
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-chlorophenyl)acetyl]-N-(6-methoxy-3-pyridinyl)piperazine-1-carboxamide
CID 136577034
4-[(4-chlorophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 6470831
4-[(4-chlorophenyl)methyl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 24612351
4-[(4-chlorophenyl)methyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 6470193
4-[(4-chlorophenyl)methyl]-N-(4-sulfamoylphenyl)-1,4-diazepane-1-carboxamide
CID 24650997
3-(4-chlorophenyl)-N-[6-(2-methoxyethoxy)-3-pyridinyl]-2,2-dimethylpropanamide
CID 100782715
4-[(4-chlorophenyl)methyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113107881
N-(3-chloro-4-methylphenyl)-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide
CID 113107888
4-[(4-chlorophenyl)methyl]-N-(3,5-dimethylphenyl)piperazine-1-carboxamide
CID 113107874
4-[(4-chlorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide
CID 18144051
N-(4-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 31773245
1-[6-(2-methoxyethoxy)-3-pyridinyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
CID 47050040

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-N-[6-(2-methoxyethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-N-[6-(2-methoxyethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide (CID 55743349) is 4-[(4-chlorophenyl)methyl]-N-[6-(2-methoxyethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-N-[6-(2-methoxyethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-N-[6-(2-methoxyethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide is COCCOc1ccc(NC(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)cn1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-N-[6-(2-methoxyethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide?
The InChIKey is AJOLYCUKVOQBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c1-28-13-14-29-20-8-7-19(15-23-20)24-21(27)26-10-2-9-25(11-12-26)16-17-3-5-18(22)6-4-17/h3-8,15H,2,9-14,16H2,1H3,(H,24,27).
What are the key properties of 4-[(4-chlorophenyl)methyl]-N-[6-(2-methoxyethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide?
4-[(4-chlorophenyl)methyl]-N-[6-(2-methoxyethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide has a molecular weight of 418.93 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-N-[6-(2-methoxyethoxy)-3-pyridinyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 55743349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).