1-(2-aminoethyl)-3-[(3S)-7-[1-(hydroxyamino)ethylideneamino]-2-oxoheptan-3-yl]urea

C12H25N5O3 — CID 59070663

IUPAC1-(2-aminoethyl)-3-[(3S)-7-[1-(hydroxyamino)ethylideneamino]-2-oxoheptan-3-yl]urea
SMILESCC(=O)[C@H](CCCC/N=C(\C)NO)NC(=O)NCCN
InChIInChI=1S/C12H25N5O3/c1-9(18)11(16-12(19)15-8-6-13)5-3-4-7-14-10(2)17-20/h11,20H,3-8,13H2,1-2H3,(H,14,17)(H2,15,16,19)/t11-/m0/s1
InChIKeyKDSFFFJRJYVVPH-NSHDSACASA-N
MW287.36 g/mol
LogP-0.23
Rot. Bonds9

About 1-(2-aminoethyl)-3-[(3S)-7-[1-(hydroxyamino)ethylideneamino]-2-oxoheptan-3-yl]urea

1-(2-aminoethyl)-3-[(3S)-7-[1-(hydroxyamino)ethylideneamino]-2-oxoheptan-3-yl]urea (PubChem CID 59070663) has the molecular formula C12H25N5O3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-[(3S)-7-[1-(hydroxyamino)ethylideneamino]-2-oxoheptan-3-yl]urea.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-[(3S)-7-[1-(hydroxyamino)ethylideneamino]-2-oxoheptan-3-yl]urea
PubChem CID59070663
Molecular FormulaC12H25N5O3
Molecular Weight287.36 g/mol
Exact Mass287.20
IUPAC Name1-(2-aminoethyl)-3-[(3S)-7-[1-(hydroxyamino)ethylideneamino]-2-oxoheptan-3-yl]urea
SMILESCC(=O)[C@H](CCCC/N=C(\C)NO)NC(=O)NCCN
InChIInChI=1S/C12H25N5O3/c1-9(18)11(16-12(19)15-8-6-13)5-3-4-7-14-10(2)17-20/h11,20H,3-8,13H2,1-2H3,(H,14,17)(H2,15,16,19)/t11-/m0/s1
InChIKeyKDSFFFJRJYVVPH-NSHDSACASA-N
XLogP-0.23
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 5-0.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-[(3S)-7-[1-(hydroxyamino)ethylideneamino]-2-oxoheptan-3-yl]urea?
The IUPAC name of 1-(2-aminoethyl)-3-[(3S)-7-[1-(hydroxyamino)ethylideneamino]-2-oxoheptan-3-yl]urea (CID 59070663) is 1-(2-aminoethyl)-3-[(3S)-7-[1-(hydroxyamino)ethylideneamino]-2-oxoheptan-3-yl]urea.
What is the SMILES notation for 1-(2-aminoethyl)-3-[(3S)-7-[1-(hydroxyamino)ethylideneamino]-2-oxoheptan-3-yl]urea?
The canonical SMILES for 1-(2-aminoethyl)-3-[(3S)-7-[1-(hydroxyamino)ethylideneamino]-2-oxoheptan-3-yl]urea is CC(=O)[C@H](CCCC/N=C(\C)NO)NC(=O)NCCN.
What is the InChIKey of 1-(2-aminoethyl)-3-[(3S)-7-[1-(hydroxyamino)ethylideneamino]-2-oxoheptan-3-yl]urea?
The InChIKey is KDSFFFJRJYVVPH-NSHDSACASA-N. The full InChI is InChI=1S/C12H25N5O3/c1-9(18)11(16-12(19)15-8-6-13)5-3-4-7-14-10(2)17-20/h11,20H,3-8,13H2,1-2H3,(H,14,17)(H2,15,16,19)/t11-/m0/s1.
What are the key properties of 1-(2-aminoethyl)-3-[(3S)-7-[1-(hydroxyamino)ethylideneamino]-2-oxoheptan-3-yl]urea?
1-(2-aminoethyl)-3-[(3S)-7-[1-(hydroxyamino)ethylideneamino]-2-oxoheptan-3-yl]urea has a molecular weight of 287.36 g/mol, XLogP of -0.23, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-[(3S)-7-[1-(hydroxyamino)ethylideneamino]-2-oxoheptan-3-yl]urea is sourced from PubChem (CID 59070663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).