N-(4-amino-2-methylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propanamide

C16H25N3O2 — CID 62989125

IUPACN-(4-amino-2-methylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propanamide
SMILESCc1cc(N)ccc1NC(=O)C(C)N1CCCOC(C)C1
InChIInChI=1S/C16H25N3O2/c1-11-9-14(17)5-6-15(11)18-16(20)13(3)19-7-4-8-21-12(2)10-19/h5-6,9,12-13H,4,7-8,10,17H2,1-3H3,(H,18,20)
InChIKeyKYOFMTRFOPRGMQ-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.02
Rot. Bonds3

About N-(4-amino-2-methylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propanamide

N-(4-amino-2-methylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propanamide (PubChem CID 62989125) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is N-(4-amino-2-methylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propanamide.

Molecular Properties

Compound NameN-(4-amino-2-methylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propanamide
PubChem CID62989125
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC NameN-(4-amino-2-methylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propanamide
SMILESCc1cc(N)ccc1NC(=O)C(C)N1CCCOC(C)C1
InChIInChI=1S/C16H25N3O2/c1-11-9-14(17)5-6-15(11)18-16(20)13(3)19-7-4-8-21-12(2)10-19/h5-6,9,12-13H,4,7-8,10,17H2,1-3H3,(H,18,20)
InChIKeyKYOFMTRFOPRGMQ-UHFFFAOYSA-N
XLogP2.02
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-2-methylphenyl)-2-(2,6-dimethylmorpholin-4-yl)propanamide
CID 16778867
N-(4-amino-2-methylphenyl)-2-(3-hydroxypiperidin-1-yl)propanamide
CID 43575281
N-(4-amino-2-methylphenyl)-2-(4-hydroxy-3-methylpiperidin-1-yl)propanamide
CID 114677853
N-(4-amino-2-methylphenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)propanamide
CID 106667934
N-(4-amino-2-methylphenyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 16779551
N-(4-amino-2-methylphenyl)-2-(2,5-dimethylmorpholin-4-yl)propanamide
CID 43544196
N-(5-amino-2-methylphenyl)-2-(2,6-dimethylmorpholin-4-yl)propanamide
CID 16779419
N-(4-amino-2-methylphenyl)-2-(3-methylmorpholin-4-yl)propanamide
CID 43541684
N-(2,4-dibromophenyl)-2-(2-methylmorpholin-4-yl)propanamide
CID 46687581
methyl 2-(2-methyl-1,4-oxazepan-4-yl)propanoate
CID 62972695
1-(2,5-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 62974335
N-(5-amino-2-methylphenyl)-2-(3-hydroxypyrrolidin-1-yl)propanamide
CID 62941496

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-methylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propanamide?
The IUPAC name of N-(4-amino-2-methylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propanamide (CID 62989125) is N-(4-amino-2-methylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propanamide.
What is the SMILES notation for N-(4-amino-2-methylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propanamide?
The canonical SMILES for N-(4-amino-2-methylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propanamide is Cc1cc(N)ccc1NC(=O)C(C)N1CCCOC(C)C1.
What is the InChIKey of N-(4-amino-2-methylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propanamide?
The InChIKey is KYOFMTRFOPRGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-11-9-14(17)5-6-15(11)18-16(20)13(3)19-7-4-8-21-12(2)10-19/h5-6,9,12-13H,4,7-8,10,17H2,1-3H3,(H,18,20).
What are the key properties of N-(4-amino-2-methylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propanamide?
N-(4-amino-2-methylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propanamide has a molecular weight of 291.40 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-methylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propanamide is sourced from PubChem (CID 62989125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).