3-[(5-amino-5-hydroxyiminopentyl)amino]-N-butan-2-ylpropanamide

C12H26N4O2 — CID 77028307

IUPAC3-[(5-amino-5-hydroxyiminopentyl)amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCNCCCCC(N)=NO
InChIInChI=1S/C12H26N4O2/c1-3-10(2)15-12(17)7-9-14-8-5-4-6-11(13)16-18/h10,14,18H,3-9H2,1-2H3,(H2,13,16)(H,15,17)
InChIKeyBTVVFEDDBXHEOS-UHFFFAOYSA-N
MW258.37 g/mol
LogP0.80
Rot. Bonds10

About 3-[(5-amino-5-hydroxyiminopentyl)amino]-N-butan-2-ylpropanamide

3-[(5-amino-5-hydroxyiminopentyl)amino]-N-butan-2-ylpropanamide (PubChem CID 77028307) has the molecular formula C12H26N4O2 and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-[(5-amino-5-hydroxyiminopentyl)amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name3-[(5-amino-5-hydroxyiminopentyl)amino]-N-butan-2-ylpropanamide
PubChem CID77028307
Molecular FormulaC12H26N4O2
Molecular Weight258.37 g/mol
Exact Mass258.21
IUPAC Name3-[(5-amino-5-hydroxyiminopentyl)amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCNCCCCC(N)=NO
InChIInChI=1S/C12H26N4O2/c1-3-10(2)15-12(17)7-9-14-8-5-4-6-11(13)16-18/h10,14,18H,3-9H2,1-2H3,(H2,13,16)(H,15,17)
InChIKeyBTVVFEDDBXHEOS-UHFFFAOYSA-N
XLogP0.80
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-amino-2-hydroxyiminoethyl)amino]-N-butan-2-ylpropanamide
CID 77030584
3-[(3-amino-3-hydroxyimino-2-methylpropyl)amino]-N-butan-2-ylpropanamide
CID 77028304
5-(butan-2-ylamino)-N'-hydroxypentanimidamide
CID 77026529
methyl 4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]butanoate
CID 54900962
N'-hydroxy-5-(2-methylbutylamino)pentanimidamide
CID 77027184
2-amino-3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]propanamide
CID 103241874
N-butan-2-yl-3-[3-(2-methoxyethoxy)propylamino]propanamide
CID 103409413
N-butan-2-yl-3-(2-ethylsulfonylethylamino)propanamide
CID 54901013
N-(4-amino-4-hydroxyiminobutan-2-yl)dodecanamide
CID 77069082
N'-hydroxy-5-(2-methylsulfanylethylamino)pentanimidamide
CID 77027857
N-(5-amino-5-hydroxyiminopentyl)-4-methylpentanamide
CID 77036898
5-[2-(diethylamino)ethylamino]-N'-hydroxypentanimidamide
CID 77026354

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-5-hydroxyiminopentyl)amino]-N-butan-2-ylpropanamide?
The IUPAC name of 3-[(5-amino-5-hydroxyiminopentyl)amino]-N-butan-2-ylpropanamide (CID 77028307) is 3-[(5-amino-5-hydroxyiminopentyl)amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 3-[(5-amino-5-hydroxyiminopentyl)amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 3-[(5-amino-5-hydroxyiminopentyl)amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)CCNCCCCC(N)=NO.
What is the InChIKey of 3-[(5-amino-5-hydroxyiminopentyl)amino]-N-butan-2-ylpropanamide?
The InChIKey is BTVVFEDDBXHEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O2/c1-3-10(2)15-12(17)7-9-14-8-5-4-6-11(13)16-18/h10,14,18H,3-9H2,1-2H3,(H2,13,16)(H,15,17).
What are the key properties of 3-[(5-amino-5-hydroxyiminopentyl)amino]-N-butan-2-ylpropanamide?
3-[(5-amino-5-hydroxyiminopentyl)amino]-N-butan-2-ylpropanamide has a molecular weight of 258.37 g/mol, XLogP of 0.80, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-5-hydroxyiminopentyl)amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 77028307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).