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

C15H24N4O — CID 82224699

IUPACN-(3-aminophenyl)-2-(1,4-diazepan-1-yl)butanamide
SMILESCCC(C(=O)Nc1cccc(N)c1)N1CCCNCC1
InChIInChI=1S/C15H24N4O/c1-2-14(19-9-4-7-17-8-10-19)15(20)18-13-6-3-5-12(16)11-13/h3,5-6,11,14,17H,2,4,7-10,16H2,1H3,(H,18,20)
InChIKeyVDYDMXCBLYKTGV-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.28
Rot. Bonds4

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

N-(3-aminophenyl)-2-(1,4-diazepan-1-yl)butanamide (PubChem CID 82224699) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is N-(3-aminophenyl)-2-(1,4-diazepan-1-yl)butanamide.

Molecular Properties

Compound NameN-(3-aminophenyl)-2-(1,4-diazepan-1-yl)butanamide
PubChem CID82224699
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC NameN-(3-aminophenyl)-2-(1,4-diazepan-1-yl)butanamide
SMILESCCC(C(=O)Nc1cccc(N)c1)N1CCCNCC1
InChIInChI=1S/C15H24N4O/c1-2-14(19-9-4-7-17-8-10-19)15(20)18-13-6-3-5-12(16)11-13/h3,5-6,11,14,17H,2,4,7-10,16H2,1H3,(H,18,20)
InChIKeyVDYDMXCBLYKTGV-UHFFFAOYSA-N
XLogP1.28
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)-2-(1,4-diazepan-1-yl)butanamide?
The IUPAC name of N-(3-aminophenyl)-2-(1,4-diazepan-1-yl)butanamide (CID 82224699) is N-(3-aminophenyl)-2-(1,4-diazepan-1-yl)butanamide.
What is the SMILES notation for N-(3-aminophenyl)-2-(1,4-diazepan-1-yl)butanamide?
The canonical SMILES for N-(3-aminophenyl)-2-(1,4-diazepan-1-yl)butanamide is CCC(C(=O)Nc1cccc(N)c1)N1CCCNCC1.
What is the InChIKey of N-(3-aminophenyl)-2-(1,4-diazepan-1-yl)butanamide?
The InChIKey is VDYDMXCBLYKTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O/c1-2-14(19-9-4-7-17-8-10-19)15(20)18-13-6-3-5-12(16)11-13/h3,5-6,11,14,17H,2,4,7-10,16H2,1H3,(H,18,20).
What are the key properties of N-(3-aminophenyl)-2-(1,4-diazepan-1-yl)butanamide?
N-(3-aminophenyl)-2-(1,4-diazepan-1-yl)butanamide has a molecular weight of 276.38 g/mol, XLogP of 1.28, 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)butanamide is sourced from PubChem (CID 82224699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).