(2-amino-5-methoxyphenyl)-(1,4-oxazepan-4-yl)methanone

C13H18N2O3 — CID 55152751

IUPAC(2-amino-5-methoxyphenyl)-(1,4-oxazepan-4-yl)methanone
SMILESCOc1ccc(N)c(C(=O)N2CCCOCC2)c1
InChIInChI=1S/C13H18N2O3/c1-17-10-3-4-12(14)11(9-10)13(16)15-5-2-7-18-8-6-15/h3-4,9H,2,5-8,14H2,1H3
InChIKeyBLDPGSMFCJNUFA-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.14
Rot. Bonds2

About (2-amino-5-methoxyphenyl)-(1,4-oxazepan-4-yl)methanone

(2-amino-5-methoxyphenyl)-(1,4-oxazepan-4-yl)methanone (PubChem CID 55152751) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (2-amino-5-methoxyphenyl)-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(2-amino-5-methoxyphenyl)-(1,4-oxazepan-4-yl)methanone
PubChem CID55152751
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(2-amino-5-methoxyphenyl)-(1,4-oxazepan-4-yl)methanone
SMILESCOc1ccc(N)c(C(=O)N2CCCOCC2)c1
InChIInChI=1S/C13H18N2O3/c1-17-10-3-4-12(14)11(9-10)13(16)15-5-2-7-18-8-6-15/h3-4,9H,2,5-8,14H2,1H3
InChIKeyBLDPGSMFCJNUFA-UHFFFAOYSA-N
XLogP1.14
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-5-methoxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 55154457
(2-amino-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 54878519
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone
CID 81301846
2-amino-5-methoxy-N-morpholin-4-ylbenzamide
CID 83012888
1-(2-amino-5-methoxybenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 115413219
4-(2-amino-5-methoxybenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102888081
(2-amino-5-chlorophenyl)-morpholin-4-ylmethanone
CID 16776415
(2-amino-5-methoxyphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 61114234
(2-amino-5-methoxyphenyl)-(4-ethoxypiperidin-1-yl)methanone
CID 61218408
5-methoxy-2-(piperidine-1-carbonyl)benzamide
CID 68835817
1-(2-amino-5-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 115413223
2-(2-amino-5-methoxyphenoxy)-1-morpholin-4-ylethanone
CID 102702500

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-methoxyphenyl)-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of (2-amino-5-methoxyphenyl)-(1,4-oxazepan-4-yl)methanone (CID 55152751) is (2-amino-5-methoxyphenyl)-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (2-amino-5-methoxyphenyl)-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (2-amino-5-methoxyphenyl)-(1,4-oxazepan-4-yl)methanone is COc1ccc(N)c(C(=O)N2CCCOCC2)c1.
What is the InChIKey of (2-amino-5-methoxyphenyl)-(1,4-oxazepan-4-yl)methanone?
The InChIKey is BLDPGSMFCJNUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-17-10-3-4-12(14)11(9-10)13(16)15-5-2-7-18-8-6-15/h3-4,9H,2,5-8,14H2,1H3.
What are the key properties of (2-amino-5-methoxyphenyl)-(1,4-oxazepan-4-yl)methanone?
(2-amino-5-methoxyphenyl)-(1,4-oxazepan-4-yl)methanone has a molecular weight of 250.30 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-methoxyphenyl)-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 55152751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).