2-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-N-butylpropanamide

C16H34N4O — CID 43253031

IUPAC2-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N1CCCN(CC(C)CN)CC1
InChIInChI=1S/C16H34N4O/c1-4-5-7-18-16(21)15(3)20-9-6-8-19(10-11-20)13-14(2)12-17/h14-15H,4-13,17H2,1-3H3,(H,18,21)
InChIKeyFFLDGICDUJDTMG-UHFFFAOYSA-N
MW298.48 g/mol
LogP0.89
Rot. Bonds8

About 2-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-N-butylpropanamide

2-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-N-butylpropanamide (PubChem CID 43253031) has the molecular formula C16H34N4O and a molecular weight of 298.48 g/mol. Its IUPAC name is 2-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-N-butylpropanamide.

Molecular Properties

Compound Name2-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-N-butylpropanamide
PubChem CID43253031
Molecular FormulaC16H34N4O
Molecular Weight298.48 g/mol
Exact Mass298.27
IUPAC Name2-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N1CCCN(CC(C)CN)CC1
InChIInChI=1S/C16H34N4O/c1-4-5-7-18-16(21)15(3)20-9-6-8-19(10-11-20)13-14(2)12-17/h14-15H,4-13,17H2,1-3H3,(H,18,21)
InChIKeyFFLDGICDUJDTMG-UHFFFAOYSA-N
XLogP0.89
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.48
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-butylpropanamide
CID 43252705
3-[4-[1-(butylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanoic acid
CID 43522452
2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-N-butylpropanamide
CID 107160660
2-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-N-propylacetamide
CID 43252897
2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-(2-methylpropyl)propanamide
CID 43252717
3-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-N-ethylpropanamide
CID 55061438
2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-(2-methoxyethyl)propanamide
CID 43252719
(2S)-2-piperidin-1-yl-N-propylpropanamide
CID 95274593
N-butyl-2-(4-oxopiperidin-1-yl)propanamide
CID 43112432
4-(3-amino-2-methylpropyl)-N-ethyl-N-methyl-1,4-diazepane-1-carboxamide
CID 79159522
2-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 43253014
2-(3-aminoazetidin-1-yl)-N-butylpropanamide
CID 63760897

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-N-butylpropanamide?
The IUPAC name of 2-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-N-butylpropanamide (CID 43253031) is 2-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-N-butylpropanamide.
What is the SMILES notation for 2-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-N-butylpropanamide?
The canonical SMILES for 2-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-N-butylpropanamide is CCCCNC(=O)C(C)N1CCCN(CC(C)CN)CC1.
What is the InChIKey of 2-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-N-butylpropanamide?
The InChIKey is FFLDGICDUJDTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O/c1-4-5-7-18-16(21)15(3)20-9-6-8-19(10-11-20)13-14(2)12-17/h14-15H,4-13,17H2,1-3H3,(H,18,21).
What are the key properties of 2-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-N-butylpropanamide?
2-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-N-butylpropanamide has a molecular weight of 298.48 g/mol, XLogP of 0.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-N-butylpropanamide is sourced from PubChem (CID 43253031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).