(3S)-3-amino-4-[amino(ethyl)amino]-4-oxo-N-piperazin-1-ylbutanamide

C10H22N6O2 — CID 67234908

IUPAC(3S)-3-amino-4-[amino(ethyl)amino]-4-oxo-N-piperazin-1-ylbutanamide
SMILESCCN(N)C(=O)[C@@H](N)CC(=O)NN1CCNCC1
InChIInChI=1S/C10H22N6O2/c1-2-16(12)10(18)8(11)7-9(17)14-15-5-3-13-4-6-15/h8,13H,2-7,11-12H2,1H3,(H,14,17)/t8-/m0/s1
InChIKeyOKABUYHVDISNOJ-QMMMGPOBSA-N
MW258.33 g/mol
LogP-2.64
Rot. Bonds5

About (3S)-3-amino-4-[amino(ethyl)amino]-4-oxo-N-piperazin-1-ylbutanamide

(3S)-3-amino-4-[amino(ethyl)amino]-4-oxo-N-piperazin-1-ylbutanamide (PubChem CID 67234908) has the molecular formula C10H22N6O2 and a molecular weight of 258.33 g/mol. Its IUPAC name is (3S)-3-amino-4-[amino(ethyl)amino]-4-oxo-N-piperazin-1-ylbutanamide.

Molecular Properties

Compound Name(3S)-3-amino-4-[amino(ethyl)amino]-4-oxo-N-piperazin-1-ylbutanamide
PubChem CID67234908
Molecular FormulaC10H22N6O2
Molecular Weight258.33 g/mol
Exact Mass258.18
IUPAC Name(3S)-3-amino-4-[amino(ethyl)amino]-4-oxo-N-piperazin-1-ylbutanamide
SMILESCCN(N)C(=O)[C@@H](N)CC(=O)NN1CCNCC1
InChIInChI=1S/C10H22N6O2/c1-2-16(12)10(18)8(11)7-9(17)14-15-5-3-13-4-6-15/h8,13H,2-7,11-12H2,1H3,(H,14,17)/t8-/m0/s1
InChIKeyOKABUYHVDISNOJ-QMMMGPOBSA-N
XLogP-2.64
TPSA116.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 5-2.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-(3-oxopiperazin-2-yl)acetamide
CID 2955610
3-[4-(4-Hydrazinyl-4-oxobutan-2-yl)piperazin-1-yl]butanehydrazide
CID 23136097
3-Amino-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
CID 57911072
(5R)-5-(methylamino)-1-(2-methyl-3-oxobutan-2-yl)diazinane-3,6-dione
CID 59123686
(2R)-2-[3-(aminomethyl)-5-oxopyrazolidin-1-yl]butanamide
CID 59400550
2-amino-N-(1-methylpiperidin-4-yl)butanediamide
CID 60846406
3-Amino-4-oxo-4-piperazin-1-ylbutanamide
CID 60846411
3-Piperazin-1-ylbutanehydrazide
CID 63583786
N-[1-(propanoylamino)piperidin-3-yl]propanamide
CID 67630103
2-[3-(Aminomethyl)-5-oxopyrazolidin-1-yl]butanamide
CID 72273972
5-(Methylamino)-1-(2-methyl-3-oxobutan-2-yl)diazinane-3,6-dione
CID 72523416
2-(4-chloro-1-formamidopiperazin-2-yl)-N-propan-2-ylacetamide
CID 88087476

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[amino(ethyl)amino]-4-oxo-N-piperazin-1-ylbutanamide?
The IUPAC name of (3S)-3-amino-4-[amino(ethyl)amino]-4-oxo-N-piperazin-1-ylbutanamide (CID 67234908) is (3S)-3-amino-4-[amino(ethyl)amino]-4-oxo-N-piperazin-1-ylbutanamide.
What is the SMILES notation for (3S)-3-amino-4-[amino(ethyl)amino]-4-oxo-N-piperazin-1-ylbutanamide?
The canonical SMILES for (3S)-3-amino-4-[amino(ethyl)amino]-4-oxo-N-piperazin-1-ylbutanamide is CCN(N)C(=O)[C@@H](N)CC(=O)NN1CCNCC1.
What is the InChIKey of (3S)-3-amino-4-[amino(ethyl)amino]-4-oxo-N-piperazin-1-ylbutanamide?
The InChIKey is OKABUYHVDISNOJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H22N6O2/c1-2-16(12)10(18)8(11)7-9(17)14-15-5-3-13-4-6-15/h8,13H,2-7,11-12H2,1H3,(H,14,17)/t8-/m0/s1.
What are the key properties of (3S)-3-amino-4-[amino(ethyl)amino]-4-oxo-N-piperazin-1-ylbutanamide?
(3S)-3-amino-4-[amino(ethyl)amino]-4-oxo-N-piperazin-1-ylbutanamide has a molecular weight of 258.33 g/mol, XLogP of -2.64, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[amino(ethyl)amino]-4-oxo-N-piperazin-1-ylbutanamide is sourced from PubChem (CID 67234908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).