N-(3-aminophenyl)-2-(1,4-diazepan-1-yl)-3-methylbutanamide

C16H26N4O — CID 82224664

IUPACN-(3-aminophenyl)-2-(1,4-diazepan-1-yl)-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1cccc(N)c1)N1CCCNCC1
InChIInChI=1S/C16H26N4O/c1-12(2)15(20-9-4-7-18-8-10-20)16(21)19-14-6-3-5-13(17)11-14/h3,5-6,11-12,15,18H,4,7-10,17H2,1-2H3,(H,19,21)
InChIKeyMGXYTBPHEOOMBX-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.53
Rot. Bonds4

About N-(3-aminophenyl)-2-(1,4-diazepan-1-yl)-3-methylbutanamide

N-(3-aminophenyl)-2-(1,4-diazepan-1-yl)-3-methylbutanamide (PubChem CID 82224664) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is N-(3-aminophenyl)-2-(1,4-diazepan-1-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(3-aminophenyl)-2-(1,4-diazepan-1-yl)-3-methylbutanamide
PubChem CID82224664
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC NameN-(3-aminophenyl)-2-(1,4-diazepan-1-yl)-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1cccc(N)c1)N1CCCNCC1
InChIInChI=1S/C16H26N4O/c1-12(2)15(20-9-4-7-18-8-10-20)16(21)19-14-6-3-5-13(17)11-14/h3,5-6,11-12,15,18H,4,7-10,17H2,1-2H3,(H,19,21)
InChIKeyMGXYTBPHEOOMBX-UHFFFAOYSA-N
XLogP1.53
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminophenyl)-2-(1,4-diazepan-1-yl)butanamide
CID 82224699
N-(3-aminophenyl)-3-methyl-2-(4-methylpiperidin-1-yl)butanamide
CID 82224642
N-(3-aminophenyl)-2-piperidin-1-ylpropanamide
CID 16795783
N-(3-aminophenyl)-2-(4-propan-2-ylpiperazin-1-yl)propanamide
CID 43584975
N-(3-aminophenyl)-2-(3,5-dioxopiperazin-1-yl)propanamide
CID 66083868
(2S)-N-(3-fluorophenyl)-2-piperazin-1-ylpropanamide
CID 28507016
2-amino-N-(3-aminophenyl)propanamide
CID 110478892
N-(3-aminophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)propanamide
CID 43581148
N-(3-aminophenyl)-3-methyl-2-(3-methyl-2-oxo-1-pyridinyl)butanamide
CID 82031832
N-(4-aminophenyl)-2-piperazin-1-ylpropanamide
CID 82224554
N-(3-aminophenyl)-2-(3-methylpyrrolidin-1-yl)propanamide
CID 61223800
N-(3-aminophenyl)-2-(3-hydroxypyrrolidin-1-yl)propanamide
CID 62916842

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)-2-(1,4-diazepan-1-yl)-3-methylbutanamide?
The IUPAC name of N-(3-aminophenyl)-2-(1,4-diazepan-1-yl)-3-methylbutanamide (CID 82224664) is N-(3-aminophenyl)-2-(1,4-diazepan-1-yl)-3-methylbutanamide.
What is the SMILES notation for N-(3-aminophenyl)-2-(1,4-diazepan-1-yl)-3-methylbutanamide?
The canonical SMILES for N-(3-aminophenyl)-2-(1,4-diazepan-1-yl)-3-methylbutanamide is CC(C)C(C(=O)Nc1cccc(N)c1)N1CCCNCC1.
What is the InChIKey of N-(3-aminophenyl)-2-(1,4-diazepan-1-yl)-3-methylbutanamide?
The InChIKey is MGXYTBPHEOOMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-12(2)15(20-9-4-7-18-8-10-20)16(21)19-14-6-3-5-13(17)11-14/h3,5-6,11-12,15,18H,4,7-10,17H2,1-2H3,(H,19,21).
What are the key properties of N-(3-aminophenyl)-2-(1,4-diazepan-1-yl)-3-methylbutanamide?
N-(3-aminophenyl)-2-(1,4-diazepan-1-yl)-3-methylbutanamide has a molecular weight of 290.41 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)-2-(1,4-diazepan-1-yl)-3-methylbutanamide is sourced from PubChem (CID 82224664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).