1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-propan-2-yloxyethanone

C14H29N3O2 — CID 112601684

IUPAC1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-propan-2-yloxyethanone
SMILESCC(CN)CN1CCCN(C(=O)COC(C)C)CC1
InChIInChI=1S/C14H29N3O2/c1-12(2)19-11-14(18)17-6-4-5-16(7-8-17)10-13(3)9-15/h12-13H,4-11,15H2,1-3H3
InChIKeyCOAXAEYIZWIUPQ-UHFFFAOYSA-N
MW271.40 g/mol
LogP0.54
Rot. Bonds6

About 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-propan-2-yloxyethanone

1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-propan-2-yloxyethanone (PubChem CID 112601684) has the molecular formula C14H29N3O2 and a molecular weight of 271.40 g/mol. Its IUPAC name is 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-propan-2-yloxyethanone.

Molecular Properties

Compound Name1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-propan-2-yloxyethanone
PubChem CID112601684
Molecular FormulaC14H29N3O2
Molecular Weight271.40 g/mol
Exact Mass271.23
IUPAC Name1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-propan-2-yloxyethanone
SMILESCC(CN)CN1CCCN(C(=O)COC(C)C)CC1
InChIInChI=1S/C14H29N3O2/c1-12(2)19-11-14(18)17-6-4-5-16(7-8-17)10-13(3)9-15/h12-13H,4-11,15H2,1-3H3
InChIKeyCOAXAEYIZWIUPQ-UHFFFAOYSA-N
XLogP0.54
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103205380
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-cyclohexylethanone
CID 43252003
tert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate
CID 43252008
4-(3-amino-2-methylpropyl)-N-ethyl-N-methyl-1,4-diazepane-1-carboxamide
CID 79159522
2-[4-(2-propan-2-yloxyacetyl)piperazin-1-yl]acetic acid
CID 112602025
1-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 43251955
1-[4-(2-chloroethyl)piperazin-1-yl]-2-propan-2-yloxyethanone
CID 112603944
2-[4-(5-amino-4-methylpentanoyl)-1,4-diazepan-1-yl]acetic acid
CID 82011803
3-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-N-ethylpropanamide
CID 55061438
1-[4-(3-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]ethanone
CID 115872589
[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylcyclopentyl)methanone
CID 107174533

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-propan-2-yloxyethanone?
The IUPAC name of 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-propan-2-yloxyethanone (CID 112601684) is 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-propan-2-yloxyethanone.
What is the SMILES notation for 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-propan-2-yloxyethanone?
The canonical SMILES for 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-propan-2-yloxyethanone is CC(CN)CN1CCCN(C(=O)COC(C)C)CC1.
What is the InChIKey of 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-propan-2-yloxyethanone?
The InChIKey is COAXAEYIZWIUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2/c1-12(2)19-11-14(18)17-6-4-5-16(7-8-17)10-13(3)9-15/h12-13H,4-11,15H2,1-3H3.
What are the key properties of 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-propan-2-yloxyethanone?
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-propan-2-yloxyethanone has a molecular weight of 271.40 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-propan-2-yloxyethanone is sourced from PubChem (CID 112601684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).