3-amino-4-oxo-4-(4-propan-2-ylazepan-1-yl)butanamide;hydrochloride

C13H26ClN3O2 — CID 119957428

IUPAC3-amino-4-oxo-4-(4-propan-2-ylazepan-1-yl)butanamide;hydrochloride
SMILESCC(C)C1CCCN(C(=O)C(N)CC(N)=O)CC1.Cl
InChIInChI=1S/C13H25N3O2.ClH/c1-9(2)10-4-3-6-16(7-5-10)13(18)11(14)8-12(15)17;/h9-11H,3-8,14H2,1-2H3,(H2,15,17);1H
InChIKeyDMMQTENRWTTYOJ-UHFFFAOYSA-N
MW291.82 g/mol
LogP0.90
Rot. Bonds4

About 3-amino-4-oxo-4-(4-propan-2-ylazepan-1-yl)butanamide;hydrochloride

3-amino-4-oxo-4-(4-propan-2-ylazepan-1-yl)butanamide;hydrochloride (PubChem CID 119957428) has the molecular formula C13H26ClN3O2 and a molecular weight of 291.82 g/mol. Its IUPAC name is 3-amino-4-oxo-4-(4-propan-2-ylazepan-1-yl)butanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-4-oxo-4-(4-propan-2-ylazepan-1-yl)butanamide;hydrochloride
PubChem CID119957428
Molecular FormulaC13H26ClN3O2
Molecular Weight291.82 g/mol
Exact Mass291.17
IUPAC Name3-amino-4-oxo-4-(4-propan-2-ylazepan-1-yl)butanamide;hydrochloride
SMILESCC(C)C1CCCN(C(=O)C(N)CC(N)=O)CC1.Cl
InChIInChI=1S/C13H25N3O2.ClH/c1-9(2)10-4-3-6-16(7-5-10)13(18)11(14)8-12(15)17;/h9-11H,3-8,14H2,1-2H3,(H2,15,17);1H
InChIKeyDMMQTENRWTTYOJ-UHFFFAOYSA-N
XLogP0.90
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one
CID 104908549
3-amino-4-(4-tert-butylpiperidin-1-yl)-4-oxobutanamide;hydrochloride
CID 119957116
ethyl 1-(2,4-diamino-4-oxobutanoyl)piperidine-4-carboxylate
CID 60846566
4-(2,4-diamino-4-oxobutanoyl)-N,N-diethylpiperazine-1-carboxamide;hydrochloride
CID 119956526
ethyl 4-(2,4-diamino-4-oxobutanoyl)piperazine-1-carboxylate
CID 54916787
3-amino-4-(4-cyclopropylpiperazin-1-yl)-4-oxobutanamide
CID 54874302
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-4-oxobutanamide;hydrochloride
CID 119957439
4-amino-3-methyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one
CID 81079619
3-amino-4-(3,4-dimethylpyrrolidin-1-yl)-4-oxobutanamide;hydrochloride
CID 119957492
2-amino-1-(4-methylazepan-1-yl)pentan-1-one;hydrochloride
CID 119307771
3-[1-(2,4-diamino-4-oxobutanoyl)piperidin-4-yl]propanoic acid
CID 62215546
4-amino-3-(4-propan-2-ylazepan-1-yl)butanamide
CID 66426900

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-oxo-4-(4-propan-2-ylazepan-1-yl)butanamide;hydrochloride?
The IUPAC name of 3-amino-4-oxo-4-(4-propan-2-ylazepan-1-yl)butanamide;hydrochloride (CID 119957428) is 3-amino-4-oxo-4-(4-propan-2-ylazepan-1-yl)butanamide;hydrochloride.
What is the SMILES notation for 3-amino-4-oxo-4-(4-propan-2-ylazepan-1-yl)butanamide;hydrochloride?
The canonical SMILES for 3-amino-4-oxo-4-(4-propan-2-ylazepan-1-yl)butanamide;hydrochloride is CC(C)C1CCCN(C(=O)C(N)CC(N)=O)CC1.Cl.
What is the InChIKey of 3-amino-4-oxo-4-(4-propan-2-ylazepan-1-yl)butanamide;hydrochloride?
The InChIKey is DMMQTENRWTTYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2.ClH/c1-9(2)10-4-3-6-16(7-5-10)13(18)11(14)8-12(15)17;/h9-11H,3-8,14H2,1-2H3,(H2,15,17);1H.
What are the key properties of 3-amino-4-oxo-4-(4-propan-2-ylazepan-1-yl)butanamide;hydrochloride?
3-amino-4-oxo-4-(4-propan-2-ylazepan-1-yl)butanamide;hydrochloride has a molecular weight of 291.82 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-oxo-4-(4-propan-2-ylazepan-1-yl)butanamide;hydrochloride is sourced from PubChem (CID 119957428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).