4-(4-aminobutyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide

C13H28N4O — CID 43252419

IUPAC4-(4-aminobutyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCC(C)NC(=O)N1CCCN(CCCCN)CC1
InChIInChI=1S/C13H28N4O/c1-12(2)15-13(18)17-9-5-8-16(10-11-17)7-4-3-6-14/h12H,3-11,14H2,1-2H3,(H,15,18)
InChIKeyNAXCMXWEWWOAGE-UHFFFAOYSA-N
MW256.39 g/mol
LogP0.85
Rot. Bonds5

About 4-(4-aminobutyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide

4-(4-aminobutyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide (PubChem CID 43252419) has the molecular formula C13H28N4O and a molecular weight of 256.39 g/mol. Its IUPAC name is 4-(4-aminobutyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(4-aminobutyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
PubChem CID43252419
Molecular FormulaC13H28N4O
Molecular Weight256.39 g/mol
Exact Mass256.23
IUPAC Name4-(4-aminobutyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCC(C)NC(=O)N1CCCN(CCCCN)CC1
InChIInChI=1S/C13H28N4O/c1-12(2)15-13(18)17-9-5-8-16(10-11-17)7-4-3-6-14/h12H,3-11,14H2,1-2H3,(H,15,18)
InChIKeyNAXCMXWEWWOAGE-UHFFFAOYSA-N
XLogP0.85
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-propan-2-yl-4-propylpiperazine-1-carboxamide
CID 17185062
4-(2-hydroxyethyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 43501412
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 43251875
N-propan-2-ylazetidine-1-carboxamide
CID 126972093
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone
CID 79157476
4-(4-aminobutyl)-N-cyclohexyl-1,4-diazepane-1-carboxamide
CID 43252425
3-[4-(propan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid
CID 43522243
4-(2-morpholin-4-ylethyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 113073717
1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-2-cyclopropylpropan-1-one
CID 83147409
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one
CID 43251859
1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylpropan-1-one
CID 43251783
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-propylpentan-1-one
CID 82984279

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobutyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(4-aminobutyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide (CID 43252419) is 4-(4-aminobutyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(4-aminobutyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(4-aminobutyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide is CC(C)NC(=O)N1CCCN(CCCCN)CC1.
What is the InChIKey of 4-(4-aminobutyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The InChIKey is NAXCMXWEWWOAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O/c1-12(2)15-13(18)17-9-5-8-16(10-11-17)7-4-3-6-14/h12H,3-11,14H2,1-2H3,(H,15,18).
What are the key properties of 4-(4-aminobutyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
4-(4-aminobutyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide has a molecular weight of 256.39 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 43252419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).