1-(3-amino-3-iminopropyl)-3,3-diethyl-1-phenylurea

C14H22N4O — CID 79161303

IUPAC1-(3-amino-3-iminopropyl)-3,3-diethyl-1-phenylurea
SMILES[H]/N=C(\N)CCN(C(=O)N(CC)CC)c1ccccc1
InChIInChI=1S/C14H22N4O/c1-3-17(4-2)14(19)18(11-10-13(15)16)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H3,15,16)
InChIKeyXQKNVOJFCXAAFH-UHFFFAOYSA-N
MW262.36 g/mol
LogP2.28
Rot. Bonds6

About 1-(3-amino-3-iminopropyl)-3,3-diethyl-1-phenylurea

1-(3-amino-3-iminopropyl)-3,3-diethyl-1-phenylurea (PubChem CID 79161303) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 1-(3-amino-3-iminopropyl)-3,3-diethyl-1-phenylurea.

Molecular Properties

Compound Name1-(3-amino-3-iminopropyl)-3,3-diethyl-1-phenylurea
PubChem CID79161303
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name1-(3-amino-3-iminopropyl)-3,3-diethyl-1-phenylurea
SMILES[H]/N=C(\N)CCN(C(=O)N(CC)CC)c1ccccc1
InChIInChI=1S/C14H22N4O/c1-3-17(4-2)14(19)18(11-10-13(15)16)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H3,15,16)
InChIKeyXQKNVOJFCXAAFH-UHFFFAOYSA-N
XLogP2.28
TPSA73.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-iminopropyl)-3,3-diethyl-1-phenylurea?
The IUPAC name of 1-(3-amino-3-iminopropyl)-3,3-diethyl-1-phenylurea (CID 79161303) is 1-(3-amino-3-iminopropyl)-3,3-diethyl-1-phenylurea.
What is the SMILES notation for 1-(3-amino-3-iminopropyl)-3,3-diethyl-1-phenylurea?
The canonical SMILES for 1-(3-amino-3-iminopropyl)-3,3-diethyl-1-phenylurea is [H]/N=C(\N)CCN(C(=O)N(CC)CC)c1ccccc1.
What is the InChIKey of 1-(3-amino-3-iminopropyl)-3,3-diethyl-1-phenylurea?
The InChIKey is XQKNVOJFCXAAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-3-17(4-2)14(19)18(11-10-13(15)16)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H3,15,16).
What are the key properties of 1-(3-amino-3-iminopropyl)-3,3-diethyl-1-phenylurea?
1-(3-amino-3-iminopropyl)-3,3-diethyl-1-phenylurea has a molecular weight of 262.36 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-iminopropyl)-3,3-diethyl-1-phenylurea is sourced from PubChem (CID 79161303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).