(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one

C14H29N3O2 — CID 61164959

IUPAC(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
SMILESCOCCN1CCCN(C(=O)[C@@H](N)C(C)(C)C)CC1
InChIInChI=1S/C14H29N3O2/c1-14(2,3)12(15)13(18)17-7-5-6-16(8-9-17)10-11-19-4/h12H,5-11,15H2,1-4H3/t12-/m1/s1
InChIKeyANLAKOUPXVCWRW-GFCCVEGCSA-N
MW271.40 g/mol
LogP0.54
Rot. Bonds4

About (2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one

(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 61164959) has the molecular formula C14H29N3O2 and a molecular weight of 271.40 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
PubChem CID61164959
Molecular FormulaC14H29N3O2
Molecular Weight271.40 g/mol
Exact Mass271.23
IUPAC Name(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
SMILESCOCCN1CCCN(C(=O)[C@@H](N)C(C)(C)C)CC1
InChIInChI=1S/C14H29N3O2/c1-14(2,3)12(15)13(18)17-7-5-6-16(8-9-17)10-11-19-4/h12H,5-11,15H2,1-4H3/t12-/m1/s1
InChIKeyANLAKOUPXVCWRW-GFCCVEGCSA-N
XLogP0.54
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

2,2-difluoro-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]ethanone
CID 103515228
4-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-methylbutan-1-one
CID 80543262
(2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one
CID 119895097
(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 104897534
3-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]propanoic acid
CID 61160075
(2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119895096
4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 65302083
2-[4-[(2R)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]acetic acid
CID 113353402
(2S)-2-amino-3,3-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119752100
3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-oxopropanoic acid
CID 62229918
(2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 119839329
(2R)-2-amino-3,3-dimethyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 103929357

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one (CID 61164959) is (2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one is COCCN1CCCN(C(=O)[C@@H](N)C(C)(C)C)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is ANLAKOUPXVCWRW-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H29N3O2/c1-14(2,3)12(15)13(18)17-7-5-6-16(8-9-17)10-11-19-4/h12H,5-11,15H2,1-4H3/t12-/m1/s1.
What are the key properties of (2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 271.40 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 61164959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).