1-[(4-aminophenyl)methyl]-3-[4-(4-aminophenyl)-2-oxobutyl]urea

C18H22N4O2 — CID 160735036

IUPAC1-[(4-aminophenyl)methyl]-3-[4-(4-aminophenyl)-2-oxobutyl]urea
SMILESNc1ccc(CCC(=O)CNC(=O)NCc2ccc(N)cc2)cc1
InChIInChI=1S/C18H22N4O2/c19-15-6-1-13(2-7-15)5-10-17(23)12-22-18(24)21-11-14-3-8-16(20)9-4-14/h1-4,6-9H,5,10-12,19-20H2,(H2,21,22,24)
InChIKeyNQLMIIYTFYFFNT-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.85
Rot. Bonds7

About 1-[(4-aminophenyl)methyl]-3-[4-(4-aminophenyl)-2-oxobutyl]urea

1-[(4-aminophenyl)methyl]-3-[4-(4-aminophenyl)-2-oxobutyl]urea (PubChem CID 160735036) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-3-[4-(4-aminophenyl)-2-oxobutyl]urea.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]-3-[4-(4-aminophenyl)-2-oxobutyl]urea
PubChem CID160735036
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-[(4-aminophenyl)methyl]-3-[4-(4-aminophenyl)-2-oxobutyl]urea
SMILESNc1ccc(CCC(=O)CNC(=O)NCc2ccc(N)cc2)cc1
InChIInChI=1S/C18H22N4O2/c19-15-6-1-13(2-7-15)5-10-17(23)12-22-18(24)21-11-14-3-8-16(20)9-4-14/h1-4,6-9H,5,10-12,19-20H2,(H2,21,22,24)
InChIKeyNQLMIIYTFYFFNT-UHFFFAOYSA-N
XLogP1.85
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 53261396
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4-(4-aminophenyl)-1-bromobutan-2-one
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1-(4-aminophenyl)hex-5-yn-3-one
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1-[(4-aminophenyl)methyl]-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]urea
CID 67256914
1-(4-aminophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108897076
3-[(4-aminophenyl)methylamino]-3-oxopropanoic acid
CID 110480209
N-[(4-aminophenyl)methyl]-2-chloroacetamide
CID 21219637
1-(4-aminophenyl)-5-methylsulfonylpentan-3-one
CID 116605563
N-[(4-aminophenyl)methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
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3-(4-aminophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]propanamide
CID 107210228

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]-3-[4-(4-aminophenyl)-2-oxobutyl]urea?
The IUPAC name of 1-[(4-aminophenyl)methyl]-3-[4-(4-aminophenyl)-2-oxobutyl]urea (CID 160735036) is 1-[(4-aminophenyl)methyl]-3-[4-(4-aminophenyl)-2-oxobutyl]urea.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]-3-[4-(4-aminophenyl)-2-oxobutyl]urea?
The canonical SMILES for 1-[(4-aminophenyl)methyl]-3-[4-(4-aminophenyl)-2-oxobutyl]urea is Nc1ccc(CCC(=O)CNC(=O)NCc2ccc(N)cc2)cc1.
What is the InChIKey of 1-[(4-aminophenyl)methyl]-3-[4-(4-aminophenyl)-2-oxobutyl]urea?
The InChIKey is NQLMIIYTFYFFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c19-15-6-1-13(2-7-15)5-10-17(23)12-22-18(24)21-11-14-3-8-16(20)9-4-14/h1-4,6-9H,5,10-12,19-20H2,(H2,21,22,24).
What are the key properties of 1-[(4-aminophenyl)methyl]-3-[4-(4-aminophenyl)-2-oxobutyl]urea?
1-[(4-aminophenyl)methyl]-3-[4-(4-aminophenyl)-2-oxobutyl]urea has a molecular weight of 326.40 g/mol, XLogP of 1.85, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]-3-[4-(4-aminophenyl)-2-oxobutyl]urea is sourced from PubChem (CID 160735036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).