N-(4-chloro-3-methoxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide

C14H20ClN3O2 — CID 119050403

IUPACN-(4-chloro-3-methoxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide
SMILESCOc1cc(NC(=O)N2CCCN(C)CC2)ccc1Cl
InChIInChI=1S/C14H20ClN3O2/c1-17-6-3-7-18(9-8-17)14(19)16-11-4-5-12(15)13(10-11)20-2/h4-5,10H,3,6-9H2,1-2H3,(H,16,19)
InChIKeySDLHDAZVPMXFFK-UHFFFAOYSA-N
MW297.79 g/mol
LogP2.52
Rot. Bonds2

About N-(4-chloro-3-methoxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide

N-(4-chloro-3-methoxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide (PubChem CID 119050403) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is N-(4-chloro-3-methoxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-methoxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide
PubChem CID119050403
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC NameN-(4-chloro-3-methoxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide
SMILESCOc1cc(NC(=O)N2CCCN(C)CC2)ccc1Cl
InChIInChI=1S/C14H20ClN3O2/c1-17-6-3-7-18(9-8-17)14(19)16-11-4-5-12(15)13(10-11)20-2/h4-5,10H,3,6-9H2,1-2H3,(H,16,19)
InChIKeySDLHDAZVPMXFFK-UHFFFAOYSA-N
XLogP2.52
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methoxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-chloro-3-methoxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide (CID 119050403) is N-(4-chloro-3-methoxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-chloro-3-methoxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-chloro-3-methoxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide is COc1cc(NC(=O)N2CCCN(C)CC2)ccc1Cl.
What is the InChIKey of N-(4-chloro-3-methoxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide?
The InChIKey is SDLHDAZVPMXFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-17-6-3-7-18(9-8-17)14(19)16-11-4-5-12(15)13(10-11)20-2/h4-5,10H,3,6-9H2,1-2H3,(H,16,19).
What are the key properties of N-(4-chloro-3-methoxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide?
N-(4-chloro-3-methoxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide has a molecular weight of 297.79 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methoxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 119050403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).