4-(3-amino-2-methylpropyl)-N-ethyl-N-methyl-1,4-diazepane-1-carboxamide

C13H28N4O — CID 79159522

IUPAC4-(3-amino-2-methylpropyl)-N-ethyl-N-methyl-1,4-diazepane-1-carboxamide
SMILESCCN(C)C(=O)N1CCCN(CC(C)CN)CC1
InChIInChI=1S/C13H28N4O/c1-4-15(3)13(18)17-7-5-6-16(8-9-17)11-12(2)10-14/h12H,4-11,14H2,1-3H3
InChIKeyXYPVBTZCPWUPGR-UHFFFAOYSA-N
MW256.39 g/mol
LogP0.66
Rot. Bonds4

About 4-(3-amino-2-methylpropyl)-N-ethyl-N-methyl-1,4-diazepane-1-carboxamide

4-(3-amino-2-methylpropyl)-N-ethyl-N-methyl-1,4-diazepane-1-carboxamide (PubChem CID 79159522) has the molecular formula C13H28N4O and a molecular weight of 256.39 g/mol. Its IUPAC name is 4-(3-amino-2-methylpropyl)-N-ethyl-N-methyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(3-amino-2-methylpropyl)-N-ethyl-N-methyl-1,4-diazepane-1-carboxamide
PubChem CID79159522
Molecular FormulaC13H28N4O
Molecular Weight256.39 g/mol
Exact Mass256.23
IUPAC Name4-(3-amino-2-methylpropyl)-N-ethyl-N-methyl-1,4-diazepane-1-carboxamide
SMILESCCN(C)C(=O)N1CCCN(CC(C)CN)CC1
InChIInChI=1S/C13H28N4O/c1-4-15(3)13(18)17-7-5-6-16(8-9-17)11-12(2)10-14/h12H,4-11,14H2,1-3H3
InChIKeyXYPVBTZCPWUPGR-UHFFFAOYSA-N
XLogP0.66
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 43253014
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 43252018
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-propan-2-yloxyethanone
CID 112601684
tert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate
CID 43252008
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-cyclohexylethanone
CID 43252003
1-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-2-methylbutan-1-one
CID 43251953
3-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-N-ethylpropanamide
CID 55061438
N-(3-amino-2-methylpropyl)-N-methylazepane-1-carboxamide
CID 79152799
[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone
CID 43252011
[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylcyclopentyl)methanone
CID 107174533
1-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-2-propylpentan-1-one
CID 82984066
[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 66129227

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-methylpropyl)-N-ethyl-N-methyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(3-amino-2-methylpropyl)-N-ethyl-N-methyl-1,4-diazepane-1-carboxamide (CID 79159522) is 4-(3-amino-2-methylpropyl)-N-ethyl-N-methyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(3-amino-2-methylpropyl)-N-ethyl-N-methyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(3-amino-2-methylpropyl)-N-ethyl-N-methyl-1,4-diazepane-1-carboxamide is CCN(C)C(=O)N1CCCN(CC(C)CN)CC1.
What is the InChIKey of 4-(3-amino-2-methylpropyl)-N-ethyl-N-methyl-1,4-diazepane-1-carboxamide?
The InChIKey is XYPVBTZCPWUPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O/c1-4-15(3)13(18)17-7-5-6-16(8-9-17)11-12(2)10-14/h12H,4-11,14H2,1-3H3.
What are the key properties of 4-(3-amino-2-methylpropyl)-N-ethyl-N-methyl-1,4-diazepane-1-carboxamide?
4-(3-amino-2-methylpropyl)-N-ethyl-N-methyl-1,4-diazepane-1-carboxamide has a molecular weight of 256.39 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-methylpropyl)-N-ethyl-N-methyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 79159522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).