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

C14H21N3O2 — CID 54878519

IUPAC(2-amino-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCOc1ccc(N)c(C(=O)N2CCCN(C)CC2)c1
InChIInChI=1S/C14H21N3O2/c1-16-6-3-7-17(9-8-16)14(18)12-10-11(19-2)4-5-13(12)15/h4-5,10H,3,6-9,15H2,1-2H3
InChIKeyKNPUEQBIHREXDV-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.06
Rot. Bonds2

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

(2-amino-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 54878519) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is (2-amino-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID54878519
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name(2-amino-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCOc1ccc(N)c(C(=O)N2CCCN(C)CC2)c1
InChIInChI=1S/C14H21N3O2/c1-16-6-3-7-17(9-8-16)14(18)12-10-11(19-2)4-5-13(12)15/h4-5,10H,3,6-9,15H2,1-2H3
InChIKeyKNPUEQBIHREXDV-UHFFFAOYSA-N
XLogP1.06
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.06
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

4-(2-amino-5-methoxybenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102888081
(2-amino-5-methoxyphenyl)-(1,4-oxazepan-4-yl)methanone
CID 55152751
(3-aminonaphthalen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 61207820
(4-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467901
(2-amino-5-methoxyphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 61114234
1-(2-amino-5-methoxybenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 115413219
(2-amino-5-methoxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 55154457
(2-amino-5-methoxyphenyl)-(4-ethoxypiperidin-1-yl)methanone
CID 61218408
(2-amino-5-piperidin-1-ylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 23610433
5-methoxy-2-(piperidine-1-carbonyl)benzamide
CID 68835817
1-(2-amino-5-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 115413223
(2-chloro-5-methoxyphenyl)-piperidin-1-ylmethanone
CID 164894070

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (2-amino-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 54878519) is (2-amino-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2-amino-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2-amino-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is COc1ccc(N)c(C(=O)N2CCCN(C)CC2)c1.
What is the InChIKey of (2-amino-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is KNPUEQBIHREXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-16-6-3-7-17(9-8-16)14(18)12-10-11(19-2)4-5-13(12)15/h4-5,10H,3,6-9,15H2,1-2H3.
What are the key properties of (2-amino-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(2-amino-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 263.34 g/mol, XLogP of 1.06, 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)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 54878519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).