1-[4-[[bis[[4-[(4-methylphenyl)carbamoylamino]phenyl]methyl]amino]methyl]phenyl]-3-(4-methylphenyl)urea

C45H45N7O3 — CID 72544901

IUPAC1-[4-[[bis[[4-[(4-methylphenyl)carbamoylamino]phenyl]methyl]amino]methyl]phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(CN(Cc3ccc(NC(=O)Nc4ccc(C)cc4)cc3)Cc3ccc(NC(=O)Nc4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C45H45N7O3/c1-31-4-16-37(17-5-31)46-43(53)49-40-22-10-34(11-23-40)28-52(29-35-12-24-41(25-13-35)50-44(54)47-38-18-6-32(2)7-19-38)30-36-14-26-42(27-15-36)51-45(55)48-39-20-8-33(3)9-21-39/h4-27H,28-30H2,1-3H3,(H2,46,49,53)(H2,47,50,54)(H2,48,51,55)
InChIKeyHPBWZXNJKZYACA-UHFFFAOYSA-N
MW731.90 g/mol
LogP10.75
Rot. Bonds12

About 1-[4-[[bis[[4-[(4-methylphenyl)carbamoylamino]phenyl]methyl]amino]methyl]phenyl]-3-(4-methylphenyl)urea

1-[4-[[bis[[4-[(4-methylphenyl)carbamoylamino]phenyl]methyl]amino]methyl]phenyl]-3-(4-methylphenyl)urea (PubChem CID 72544901) has the molecular formula C45H45N7O3 and a molecular weight of 731.90 g/mol. Its IUPAC name is 1-[4-[[bis[[4-[(4-methylphenyl)carbamoylamino]phenyl]methyl]amino]methyl]phenyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[[bis[[4-[(4-methylphenyl)carbamoylamino]phenyl]methyl]amino]methyl]phenyl]-3-(4-methylphenyl)urea
PubChem CID72544901
Molecular FormulaC45H45N7O3
Molecular Weight731.90 g/mol
Exact Mass731.36
IUPAC Name1-[4-[[bis[[4-[(4-methylphenyl)carbamoylamino]phenyl]methyl]amino]methyl]phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(CN(Cc3ccc(NC(=O)Nc4ccc(C)cc4)cc3)Cc3ccc(NC(=O)Nc4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C45H45N7O3/c1-31-4-16-37(17-5-31)46-43(53)49-40-22-10-34(11-23-40)28-52(29-35-12-24-41(25-13-35)50-44(54)47-38-18-6-32(2)7-19-38)30-36-14-26-42(27-15-36)51-45(55)48-39-20-8-33(3)9-21-39/h4-27H,28-30H2,1-3H3,(H2,46,49,53)(H2,47,50,54)(H2,48,51,55)
InChIKeyHPBWZXNJKZYACA-UHFFFAOYSA-N
XLogP10.75
TPSA126.63 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.90
LogP ≤ 510.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[bis[[4-[(4-methylphenyl)carbamoylamino]phenyl]methyl]amino]methyl]phenyl]-3-(4-methylphenyl)urea with MolForge

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Related Compounds

1-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)urea
CID 64794146
2-(dibenzylamino)-N-(4-methylphenyl)acetamide
CID 18870817
1-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]urea
CID 54178073
N-[4-[(dimethylamino)methyl]phenyl]-4-methylbenzamide
CID 37243297
ethane;1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 144571774
1-(4-methylphenyl)-3-(trimethylsilylmethyl)urea
CID 15490432
5-[[benzyl-[(4-methylphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)furan-2-carboxamide
CID 5110076
1-[4-(diethylamino)phenyl]-3-[(4-methylphenyl)methyl]urea
CID 108899132
1-[ethyl(methyl)amino]-3-(4-methylphenyl)urea
CID 90799043
1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)urea
CID 2982210
1-methyl-3-(4-methylphenyl)urea;molecular hydrogen
CID 142308386
2-bromo-N-(4-methylphenyl)acetamide;ethane
CID 143583882

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[bis[[4-[(4-methylphenyl)carbamoylamino]phenyl]methyl]amino]methyl]phenyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[4-[[bis[[4-[(4-methylphenyl)carbamoylamino]phenyl]methyl]amino]methyl]phenyl]-3-(4-methylphenyl)urea (CID 72544901) is 1-[4-[[bis[[4-[(4-methylphenyl)carbamoylamino]phenyl]methyl]amino]methyl]phenyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[4-[[bis[[4-[(4-methylphenyl)carbamoylamino]phenyl]methyl]amino]methyl]phenyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[4-[[bis[[4-[(4-methylphenyl)carbamoylamino]phenyl]methyl]amino]methyl]phenyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2ccc(CN(Cc3ccc(NC(=O)Nc4ccc(C)cc4)cc3)Cc3ccc(NC(=O)Nc4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[[bis[[4-[(4-methylphenyl)carbamoylamino]phenyl]methyl]amino]methyl]phenyl]-3-(4-methylphenyl)urea?
The InChIKey is HPBWZXNJKZYACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45N7O3/c1-31-4-16-37(17-5-31)46-43(53)49-40-22-10-34(11-23-40)28-52(29-35-12-24-41(25-13-35)50-44(54)47-38-18-6-32(2)7-19-38)30-36-14-26-42(27-15-36)51-45(55)48-39-20-8-33(3)9-21-39/h4-27H,28-30H2,1-3H3,(H2,46,49,53)(H2,47,50,54)(H2,48,51,55).
What are the key properties of 1-[4-[[bis[[4-[(4-methylphenyl)carbamoylamino]phenyl]methyl]amino]methyl]phenyl]-3-(4-methylphenyl)urea?
1-[4-[[bis[[4-[(4-methylphenyl)carbamoylamino]phenyl]methyl]amino]methyl]phenyl]-3-(4-methylphenyl)urea has a molecular weight of 731.90 g/mol, XLogP of 10.75, 12 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[bis[[4-[(4-methylphenyl)carbamoylamino]phenyl]methyl]amino]methyl]phenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 72544901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).