1-(3-anilinopropyl)-3-[3-(3-anilinopropylcarbamoylamino)-4-methylphenyl]urea

C27H34N6O2 — CID 51134080

IUPAC1-(3-anilinopropyl)-3-[3-(3-anilinopropylcarbamoylamino)-4-methylphenyl]urea
SMILESCc1ccc(NC(=O)NCCCNc2ccccc2)cc1NC(=O)NCCCNc1ccccc1
InChIInChI=1S/C27H34N6O2/c1-21-14-15-24(32-26(34)30-18-8-16-28-22-10-4-2-5-11-22)20-25(21)33-27(35)31-19-9-17-29-23-12-6-3-7-13-23/h2-7,10-15,20,28-29H,8-9,16-19H2,1H3,(H2,30,32,34)(H2,31,33,35)
InChIKeyCCRZDYNSUQPQRW-UHFFFAOYSA-N
MW474.61 g/mol
LogP5.24
Rot. Bonds12

About 1-(3-anilinopropyl)-3-[3-(3-anilinopropylcarbamoylamino)-4-methylphenyl]urea

1-(3-anilinopropyl)-3-[3-(3-anilinopropylcarbamoylamino)-4-methylphenyl]urea (PubChem CID 51134080) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 1-(3-anilinopropyl)-3-[3-(3-anilinopropylcarbamoylamino)-4-methylphenyl]urea.

Molecular Properties

Compound Name1-(3-anilinopropyl)-3-[3-(3-anilinopropylcarbamoylamino)-4-methylphenyl]urea
PubChem CID51134080
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name1-(3-anilinopropyl)-3-[3-(3-anilinopropylcarbamoylamino)-4-methylphenyl]urea
SMILESCc1ccc(NC(=O)NCCCNc2ccccc2)cc1NC(=O)NCCCNc1ccccc1
InChIInChI=1S/C27H34N6O2/c1-21-14-15-24(32-26(34)30-18-8-16-28-22-10-4-2-5-11-22)20-25(21)33-27(35)31-19-9-17-29-23-12-6-3-7-13-23/h2-7,10-15,20,28-29H,8-9,16-19H2,1H3,(H2,30,32,34)(H2,31,33,35)
InChIKeyCCRZDYNSUQPQRW-UHFFFAOYSA-N
XLogP5.24
TPSA106.32 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500474.61
LogP ≤ 55.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722
4-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoylamino]butanoic acid
CID 122091932
4-[[5-(2,2-dimethylpropanoylamino)-2-methylphenyl]carbamoylamino]butanoic acid
CID 122080070
2-methyl-3-(methylamino)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]propanamide
CID 119725693
1-[2-methyl-5-[[(9E,12E)-octadeca-9,12-dienyl]carbamoylamino]phenyl]-3-[(9E,12E)-octadeca-9,12-dienyl]urea
CID 6437224
2-methyl-3-(methylamino)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]propanamide;hydrochloride
CID 119725692
1-(benzenesulfonyl)-3-[3-(benzenesulfonylcarbamoylamino)-4-methylphenyl]urea
CID 19607159
1-(3-bromo-4-methylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea
CID 112837810
1-(3,4-dimethylphenyl)-3-(2-phenylethyl)urea
CID 6470547
N-[3-(3,3-diphenylpropylcarbamoylamino)-4-methylphenyl]cyclopropanecarboxamide
CID 55742072
N-(3-acetamido-4-methylphenyl)-4-(phenylcarbamoylamino)benzamide
CID 55847462
N-[3-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]-4-methylphenyl]benzamide
CID 86994865

Frequently Asked Questions

What is the IUPAC name of 1-(3-anilinopropyl)-3-[3-(3-anilinopropylcarbamoylamino)-4-methylphenyl]urea?
The IUPAC name of 1-(3-anilinopropyl)-3-[3-(3-anilinopropylcarbamoylamino)-4-methylphenyl]urea (CID 51134080) is 1-(3-anilinopropyl)-3-[3-(3-anilinopropylcarbamoylamino)-4-methylphenyl]urea.
What is the SMILES notation for 1-(3-anilinopropyl)-3-[3-(3-anilinopropylcarbamoylamino)-4-methylphenyl]urea?
The canonical SMILES for 1-(3-anilinopropyl)-3-[3-(3-anilinopropylcarbamoylamino)-4-methylphenyl]urea is Cc1ccc(NC(=O)NCCCNc2ccccc2)cc1NC(=O)NCCCNc1ccccc1.
What is the InChIKey of 1-(3-anilinopropyl)-3-[3-(3-anilinopropylcarbamoylamino)-4-methylphenyl]urea?
The InChIKey is CCRZDYNSUQPQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-21-14-15-24(32-26(34)30-18-8-16-28-22-10-4-2-5-11-22)20-25(21)33-27(35)31-19-9-17-29-23-12-6-3-7-13-23/h2-7,10-15,20,28-29H,8-9,16-19H2,1H3,(H2,30,32,34)(H2,31,33,35).
What are the key properties of 1-(3-anilinopropyl)-3-[3-(3-anilinopropylcarbamoylamino)-4-methylphenyl]urea?
1-(3-anilinopropyl)-3-[3-(3-anilinopropylcarbamoylamino)-4-methylphenyl]urea has a molecular weight of 474.61 g/mol, XLogP of 5.24, 12 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-anilinopropyl)-3-[3-(3-anilinopropylcarbamoylamino)-4-methylphenyl]urea is sourced from PubChem (CID 51134080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).