3-(3-methylphenyl)-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-(4-phenoxyphenyl)urea

C33H30N4O3 — CID 42726273

IUPAC3-(3-methylphenyl)-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-(4-phenoxyphenyl)urea
SMILESCc1cccc(NC(=O)N(CCNC(=O)Nc2cccc3ccccc23)c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C33H30N4O3/c1-24-9-7-12-26(23-24)35-33(39)37(27-17-19-29(20-18-27)40-28-13-3-2-4-14-28)22-21-34-32(38)36-31-16-8-11-25-10-5-6-15-30(25)31/h2-20,23H,21-22H2,1H3,(H,35,39)(H2,34,36,38)
InChIKeyOAMPRFLEDCHHKR-UHFFFAOYSA-N
MW530.63 g/mol
LogP7.80
Rot. Bonds8

About 3-(3-methylphenyl)-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-(4-phenoxyphenyl)urea

3-(3-methylphenyl)-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-(4-phenoxyphenyl)urea (PubChem CID 42726273) has the molecular formula C33H30N4O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is 3-(3-methylphenyl)-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-(4-phenoxyphenyl)urea.

Molecular Properties

Compound Name3-(3-methylphenyl)-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-(4-phenoxyphenyl)urea
PubChem CID42726273
Molecular FormulaC33H30N4O3
Molecular Weight530.63 g/mol
Exact Mass530.23
IUPAC Name3-(3-methylphenyl)-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-(4-phenoxyphenyl)urea
SMILESCc1cccc(NC(=O)N(CCNC(=O)Nc2cccc3ccccc23)c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C33H30N4O3/c1-24-9-7-12-26(23-24)35-33(39)37(27-17-19-29(20-18-27)40-28-13-3-2-4-14-28)22-21-34-32(38)36-31-16-8-11-25-10-5-6-15-30(25)31/h2-20,23H,21-22H2,1H3,(H,35,39)(H2,34,36,38)
InChIKeyOAMPRFLEDCHHKR-UHFFFAOYSA-N
XLogP7.80
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 57.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methylphenyl)-1-[2-[(4-methylphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea
CID 4210938
1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea
CID 42703609
1-(4-phenoxyphenyl)-3-phenyl-1-[2-[[2-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 42708779
N-[3-[N-[(3-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]heptanamide
CID 42705829
3-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea
CID 42726113
3-(4-methoxyphenyl)-1-[3-[(2-methoxyphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea
CID 3919297
1-[2-[(4-ethoxyphenyl)carbamoylamino]ethyl]-3-(2-fluorophenyl)-1-(4-phenoxyphenyl)urea
CID 42725951
1-[3-[(3-methoxyphenyl)carbamoylamino]propyl]-3-(4-methylphenyl)-1-phenylurea
CID 42702260
3-(3-methylphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 3505137
3-(3-methylphenyl)-1-phenyl-1-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 3505139
3-(3-chlorophenyl)-1-[3-[(4-methylsulfanylphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea
CID 42705604
N-(3-methylphenyl)-2-(naphthalen-1-ylcarbamoylamino)benzamide
CID 2223034

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-(4-phenoxyphenyl)urea?
The IUPAC name of 3-(3-methylphenyl)-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-(4-phenoxyphenyl)urea (CID 42726273) is 3-(3-methylphenyl)-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-(4-phenoxyphenyl)urea.
What is the SMILES notation for 3-(3-methylphenyl)-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-(4-phenoxyphenyl)urea?
The canonical SMILES for 3-(3-methylphenyl)-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-(4-phenoxyphenyl)urea is Cc1cccc(NC(=O)N(CCNC(=O)Nc2cccc3ccccc23)c2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of 3-(3-methylphenyl)-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-(4-phenoxyphenyl)urea?
The InChIKey is OAMPRFLEDCHHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O3/c1-24-9-7-12-26(23-24)35-33(39)37(27-17-19-29(20-18-27)40-28-13-3-2-4-14-28)22-21-34-32(38)36-31-16-8-11-25-10-5-6-15-30(25)31/h2-20,23H,21-22H2,1H3,(H,35,39)(H2,34,36,38).
What are the key properties of 3-(3-methylphenyl)-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-(4-phenoxyphenyl)urea?
3-(3-methylphenyl)-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-(4-phenoxyphenyl)urea has a molecular weight of 530.63 g/mol, XLogP of 7.80, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-(4-phenoxyphenyl)urea is sourced from PubChem (CID 42726273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).