N-(4-aminophenyl)-4-(2-methyl-1,4-oxazepan-4-yl)butanamide

C16H25N3O2 — CID 62988421

IUPACN-(4-aminophenyl)-4-(2-methyl-1,4-oxazepan-4-yl)butanamide
SMILESCC1CN(CCCC(=O)Nc2ccc(N)cc2)CCCO1
InChIInChI=1S/C16H25N3O2/c1-13-12-19(10-3-11-21-13)9-2-4-16(20)18-15-7-5-14(17)6-8-15/h5-8,13H,2-4,9-12,17H2,1H3,(H,18,20)
InChIKeyDXWYPCGMSMREKD-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.10
Rot. Bonds5

About N-(4-aminophenyl)-4-(2-methyl-1,4-oxazepan-4-yl)butanamide

N-(4-aminophenyl)-4-(2-methyl-1,4-oxazepan-4-yl)butanamide (PubChem CID 62988421) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-(4-aminophenyl)-4-(2-methyl-1,4-oxazepan-4-yl)butanamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-4-(2-methyl-1,4-oxazepan-4-yl)butanamide
PubChem CID62988421
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC NameN-(4-aminophenyl)-4-(2-methyl-1,4-oxazepan-4-yl)butanamide
SMILESCC1CN(CCCC(=O)Nc2ccc(N)cc2)CCCO1
InChIInChI=1S/C16H25N3O2/c1-13-12-19(10-3-11-21-13)9-2-4-16(20)18-15-7-5-14(17)6-8-15/h5-8,13H,2-4,9-12,17H2,1H3,(H,18,20)
InChIKeyDXWYPCGMSMREKD-UHFFFAOYSA-N
XLogP2.10
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminophenyl)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butanamide
CID 30057783
N-(3-aminophenyl)-4-(2-methylmorpholin-4-yl)butanamide
CID 16779606
4-(2-methyl-1,4-oxazepan-4-yl)butanehydrazide
CID 63583172
N-(4-aminophenyl)-4-morpholin-4-ylbutanamide
CID 16779642
4-(2-methyl-1,4-oxazepan-4-yl)-1-phenylbutan-1-one
CID 55153161
3-[(2S)-2-methyl-1,4-oxazepan-4-yl]-N-pyridin-3-ylpropanamide
CID 124753837
N-(4-aminophenyl)-3-(3-methylpyrrolidin-1-yl)propanamide
CID 61221645
5-amino-1-[3-(2-methyl-1,4-oxazepan-4-yl)propyl]pyridin-2-one
CID 62988257
N-(4-aminophenyl)-4-(4-methoxypiperidin-1-yl)butanamide
CID 43372575
N-[2-(aminomethyl)phenyl]-3-(2-methyl-1,4-oxazepan-4-yl)propanamide
CID 62986882
N-[4-(oxetan-2-yl)phenyl]-4-pyrrolidin-1-ylbutanamide
CID 163813685
2-[(2R)-2-methyl-1,4-oxazepan-4-yl]-N-(1-methylpyrazol-3-yl)acetamide
CID 124756401

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-4-(2-methyl-1,4-oxazepan-4-yl)butanamide?
The IUPAC name of N-(4-aminophenyl)-4-(2-methyl-1,4-oxazepan-4-yl)butanamide (CID 62988421) is N-(4-aminophenyl)-4-(2-methyl-1,4-oxazepan-4-yl)butanamide.
What is the SMILES notation for N-(4-aminophenyl)-4-(2-methyl-1,4-oxazepan-4-yl)butanamide?
The canonical SMILES for N-(4-aminophenyl)-4-(2-methyl-1,4-oxazepan-4-yl)butanamide is CC1CN(CCCC(=O)Nc2ccc(N)cc2)CCCO1.
What is the InChIKey of N-(4-aminophenyl)-4-(2-methyl-1,4-oxazepan-4-yl)butanamide?
The InChIKey is DXWYPCGMSMREKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-13-12-19(10-3-11-21-13)9-2-4-16(20)18-15-7-5-14(17)6-8-15/h5-8,13H,2-4,9-12,17H2,1H3,(H,18,20).
What are the key properties of N-(4-aminophenyl)-4-(2-methyl-1,4-oxazepan-4-yl)butanamide?
N-(4-aminophenyl)-4-(2-methyl-1,4-oxazepan-4-yl)butanamide has a molecular weight of 291.39 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-4-(2-methyl-1,4-oxazepan-4-yl)butanamide is sourced from PubChem (CID 62988421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).