1-[3-(1-aminoethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea

C9H20N4O2 — CID 58503250

IUPAC1-[3-(1-aminoethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea
SMILESC/C(N)=N\CCCN(O)C(=O)NC(C)C
InChIInChI=1S/C9H20N4O2/c1-7(2)12-9(14)13(15)6-4-5-11-8(3)10/h7,15H,4-6H2,1-3H3,(H2,10,11)(H,12,14)
InChIKeyVGOCFEDQUUUOCQ-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.56
Rot. Bonds5

About 1-[3-(1-aminoethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea

1-[3-(1-aminoethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea (PubChem CID 58503250) has the molecular formula C9H20N4O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-[3-(1-aminoethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-(1-aminoethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea
PubChem CID58503250
Molecular FormulaC9H20N4O2
Molecular Weight216.28 g/mol
Exact Mass216.16
IUPAC Name1-[3-(1-aminoethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea
SMILESC/C(N)=N\CCCN(O)C(=O)NC(C)C
InChIInChI=1S/C9H20N4O2/c1-7(2)12-9(14)13(15)6-4-5-11-8(3)10/h7,15H,4-6H2,1-3H3,(H2,10,11)(H,12,14)
InChIKeyVGOCFEDQUUUOCQ-UHFFFAOYSA-N
XLogP0.56
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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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Related Compounds

1-[3-(Diaminomethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea
CID 88954105
1-[3-(Diaminomethylideneamino)propyl]-3-ethyl-1-hydroxyurea
CID 89008327
1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-butyl-1-propan-2-ylurea
CID 54996772
1-(3-Amino-3-hydroxyiminopropyl)-3-butyl-1-propan-2-ylurea
CID 76205485
1-(3-Amino-3-hydroxyiminopropyl)-1-ethyl-3-propan-2-ylurea
CID 76910545
1-(3-Amino-3-hydroxyiminopropyl)-1-ethyl-3-propylurea
CID 76910558
1-(3-Amino-3-hydroxyiminopropyl)-1,3-diethylurea
CID 76910559
1-(3-Amino-3-hydroxyimino-2-methylpropyl)-1-ethyl-3-propan-2-ylurea
CID 76910719
1-(3-Amino-3-hydroxyimino-2-methylpropyl)-1-methyl-3-propan-2-ylurea
CID 76910975
1-(3-Amino-3-hydroxyiminopropyl)-1,3-di(propan-2-yl)urea
CID 76911535
1-(3-Amino-3-hydroxyiminopropyl)-1-propan-2-yl-3-propylurea
CID 76911543
1-(3-Amino-3-hydroxyiminopropyl)-3-ethyl-1-propan-2-ylurea
CID 76911544

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea?
The IUPAC name of 1-[3-(1-aminoethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea (CID 58503250) is 1-[3-(1-aminoethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea.
What is the SMILES notation for 1-[3-(1-aminoethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea?
The canonical SMILES for 1-[3-(1-aminoethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea is C/C(N)=N\CCCN(O)C(=O)NC(C)C.
What is the InChIKey of 1-[3-(1-aminoethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea?
The InChIKey is VGOCFEDQUUUOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O2/c1-7(2)12-9(14)13(15)6-4-5-11-8(3)10/h7,15H,4-6H2,1-3H3,(H2,10,11)(H,12,14).
What are the key properties of 1-[3-(1-aminoethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea?
1-[3-(1-aminoethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea has a molecular weight of 216.28 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea is sourced from PubChem (CID 58503250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).