3-(tert-butylamino)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one

C15H31N3O2 — CID 60954309

IUPAC3-(tert-butylamino)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOCCN1CCCN(C(=O)CCNC(C)(C)C)CC1
InChIInChI=1S/C15H31N3O2/c1-15(2,3)16-7-6-14(19)18-9-5-8-17(10-11-18)12-13-20-4/h16H,5-13H2,1-4H3
InChIKeyZWXLJRPWKYDWAU-UHFFFAOYSA-N
MW285.43 g/mol
LogP0.95
Rot. Bonds6

About 3-(tert-butylamino)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one

3-(tert-butylamino)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 60954309) has the molecular formula C15H31N3O2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 3-(tert-butylamino)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(tert-butylamino)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID60954309
Molecular FormulaC15H31N3O2
Molecular Weight285.43 g/mol
Exact Mass285.24
IUPAC Name3-(tert-butylamino)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOCCN1CCCN(C(=O)CCNC(C)(C)C)CC1
InChIInChI=1S/C15H31N3O2/c1-15(2,3)16-7-6-14(19)18-9-5-8-17(10-11-18)12-13-20-4/h16H,5-13H2,1-4H3
InChIKeyZWXLJRPWKYDWAU-UHFFFAOYSA-N
XLogP0.95
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-Methoxyethyl)-1,4-diazepan-2-one
CID 65362069
2,2,4-Trimethyl-1,4-diazepan-5-one
CID 117023636
2-Oxa-5,9-diazaspiro[3.6]decan-8-one
CID 125515247
4-(2,2-dimethylpropanoyl)-N-(2-methoxyethyl)-1,4-diazepane-1-carboxamide
CID 53604536
3,3-Dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane-2,5-dione
CID 64883197
3,3-Dimethyl-1-[2-(trifluoromethoxy)ethyl]-1,4-diazepane-2,5-dione
CID 65804632
2-Amino-3,3,3-trifluoro-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 79806123
1-[2-(2,2-Difluoroethoxy)ethyl]-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 114127261
1-(2-Methoxyethyl)-2-(trifluoromethyl)-1,4-diazepan-5-one
CID 115101500
1-[2-(Morpholine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 18002480
1-Tert-butyl-1,4-diazepan-5-one
CID 21029375
Ethyl 2-(7-oxo-1,4-diazepan-1-yl)acetate
CID 22008723

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(tert-butylamino)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one (CID 60954309) is 3-(tert-butylamino)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(tert-butylamino)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(tert-butylamino)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one is COCCN1CCCN(C(=O)CCNC(C)(C)C)CC1.
What is the InChIKey of 3-(tert-butylamino)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is ZWXLJRPWKYDWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2/c1-15(2,3)16-7-6-14(19)18-9-5-8-17(10-11-18)12-13-20-4/h16H,5-13H2,1-4H3.
What are the key properties of 3-(tert-butylamino)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one?
3-(tert-butylamino)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 285.43 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 60954309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).