N-(4-chloro-3-methoxyphenyl)-5-methyl-1,4-oxazepane-4-carboxamide

C14H19ClN2O3 — CID 136537892

IUPACN-(4-chloro-3-methoxyphenyl)-5-methyl-1,4-oxazepane-4-carboxamide
SMILESCOc1cc(NC(=O)N2CCOCCC2C)ccc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-10-5-7-20-8-6-17(10)14(18)16-11-3-4-12(15)13(9-11)19-2/h3-4,9-10H,5-8H2,1-2H3,(H,16,18)
InChIKeyOPAVRUXEBQFJNC-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.99
Rot. Bonds2

About N-(4-chloro-3-methoxyphenyl)-5-methyl-1,4-oxazepane-4-carboxamide

N-(4-chloro-3-methoxyphenyl)-5-methyl-1,4-oxazepane-4-carboxamide (PubChem CID 136537892) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is N-(4-chloro-3-methoxyphenyl)-5-methyl-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-methoxyphenyl)-5-methyl-1,4-oxazepane-4-carboxamide
PubChem CID136537892
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC NameN-(4-chloro-3-methoxyphenyl)-5-methyl-1,4-oxazepane-4-carboxamide
SMILESCOc1cc(NC(=O)N2CCOCCC2C)ccc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-10-5-7-20-8-6-17(10)14(18)16-11-3-4-12(15)13(9-11)19-2/h3-4,9-10H,5-8H2,1-2H3,(H,16,18)
InChIKeyOPAVRUXEBQFJNC-UHFFFAOYSA-N
XLogP2.99
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 1474768
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CID 97333817
1-(4-chloro-3-methoxyphenyl)-3-[(1R)-1-(oxan-4-yl)ethyl]urea
CID 99841324
N-(3-chloro-4-methoxyphenyl)oxane-4-carboxamide
CID 31963649
N-(5-chloro-2-pyridinyl)-5-methyl-1,4-oxazepane-4-carboxamide
CID 146125492
1-[(4-chloro-3-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103008
N-(4-chloro-3-methoxyphenyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 122148707
5-methyl-N-(3-methyl-5-methylsulfonylphenyl)-1,4-oxazepane-4-carboxamide
CID 136559253
N-(4-methoxy-3-methylphenyl)morpholine-4-carboxamide
CID 47322511
(2R)-N-(4-methoxynaphthalen-2-yl)-2-methylpyrrolidine-1-carboxamide
CID 91045210
1-[(3-chloro-4-methoxyphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61182045
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711400

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methoxyphenyl)-5-methyl-1,4-oxazepane-4-carboxamide?
The IUPAC name of N-(4-chloro-3-methoxyphenyl)-5-methyl-1,4-oxazepane-4-carboxamide (CID 136537892) is N-(4-chloro-3-methoxyphenyl)-5-methyl-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for N-(4-chloro-3-methoxyphenyl)-5-methyl-1,4-oxazepane-4-carboxamide?
The canonical SMILES for N-(4-chloro-3-methoxyphenyl)-5-methyl-1,4-oxazepane-4-carboxamide is COc1cc(NC(=O)N2CCOCCC2C)ccc1Cl.
What is the InChIKey of N-(4-chloro-3-methoxyphenyl)-5-methyl-1,4-oxazepane-4-carboxamide?
The InChIKey is OPAVRUXEBQFJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-10-5-7-20-8-6-17(10)14(18)16-11-3-4-12(15)13(9-11)19-2/h3-4,9-10H,5-8H2,1-2H3,(H,16,18).
What are the key properties of N-(4-chloro-3-methoxyphenyl)-5-methyl-1,4-oxazepane-4-carboxamide?
N-(4-chloro-3-methoxyphenyl)-5-methyl-1,4-oxazepane-4-carboxamide has a molecular weight of 298.77 g/mol, XLogP of 2.99, 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)-5-methyl-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 136537892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).