1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[5-(diethylamino)pentan-2-yl]-3-(4-ethylphenyl)urea

C31H40ClN3O2 — CID 42700392

IUPAC1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[5-(diethylamino)pentan-2-yl]-3-(4-ethylphenyl)urea
SMILESCCc1ccc(NC(=O)N(Cc2cccc(Oc3ccc(Cl)cc3)c2)C(C)CCCN(CC)CC)cc1
InChIInChI=1S/C31H40ClN3O2/c1-5-25-13-17-28(18-14-25)33-31(36)35(24(4)10-9-21-34(6-2)7-3)23-26-11-8-12-30(22-26)37-29-19-15-27(32)16-20-29/h8,11-20,22,24H,5-7,9-10,21,23H2,1-4H3,(H,33,36)
InChIKeyHNLWGAWKXNZSOA-UHFFFAOYSA-N
MW522.13 g/mol
LogP8.24
Rot. Bonds13

About 1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[5-(diethylamino)pentan-2-yl]-3-(4-ethylphenyl)urea

1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[5-(diethylamino)pentan-2-yl]-3-(4-ethylphenyl)urea (PubChem CID 42700392) has the molecular formula C31H40ClN3O2 and a molecular weight of 522.13 g/mol. Its IUPAC name is 1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[5-(diethylamino)pentan-2-yl]-3-(4-ethylphenyl)urea.

Molecular Properties

Compound Name1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[5-(diethylamino)pentan-2-yl]-3-(4-ethylphenyl)urea
PubChem CID42700392
Molecular FormulaC31H40ClN3O2
Molecular Weight522.13 g/mol
Exact Mass521.28
IUPAC Name1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[5-(diethylamino)pentan-2-yl]-3-(4-ethylphenyl)urea
SMILESCCc1ccc(NC(=O)N(Cc2cccc(Oc3ccc(Cl)cc3)c2)C(C)CCCN(CC)CC)cc1
InChIInChI=1S/C31H40ClN3O2/c1-5-25-13-17-28(18-14-25)33-31(36)35(24(4)10-9-21-34(6-2)7-3)23-26-11-8-12-30(22-26)37-29-19-15-27(32)16-20-29/h8,11-20,22,24H,5-7,9-10,21,23H2,1-4H3,(H,33,36)
InChIKeyHNLWGAWKXNZSOA-UHFFFAOYSA-N
XLogP8.24
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.13
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[5-(diethylamino)pentan-2-yl]-3-(4-ethylphenyl)urea with MolForge

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Related Compounds

N-[[3-(4-chlorophenoxy)phenyl]methyl]-N-[5-(diethylamino)pentan-2-yl]thiophene-2-carboxamide
CID 42700380
1-benzyl-3-(3-chlorophenyl)-1-[5-(diethylamino)pentan-2-yl]urea
CID 42695687
1-benzyl-3-(3,4-dichlorophenyl)-1-[5-(diethylamino)pentan-2-yl]urea
CID 42695686
ethyl 4-[[5-(diethylamino)pentan-2-yl-[(4-ethoxyphenyl)methyl]carbamoyl]amino]benzoate
CID 42696660
1-[(4-chlorophenyl)methyl]-1-hexan-2-yl-3-phenylurea
CID 143030440
4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1-phenylethyl)benzamide
CID 42657158
[3-[[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] ethanesulfonate
CID 4048694
1-[5-(diethylamino)pentan-2-yl]-3-(2-methoxyphenyl)-1-[(4-phenylmethoxyphenyl)methyl]urea
CID 42700707
1-butan-2-yl-3-(2-methylphenyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42703287
3-(2-fluorophenyl)-1-[(3-phenoxyphenyl)methyl]-1-(1-phenylethyl)urea
CID 42702973
1-[4-(4-chlorophenoxy)phenyl]-4-(diethylamino)butan-1-ol
CID 154295078
[3-[[[(2S)-butan-2-yl]-[(3-chlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7361466

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[5-(diethylamino)pentan-2-yl]-3-(4-ethylphenyl)urea?
The IUPAC name of 1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[5-(diethylamino)pentan-2-yl]-3-(4-ethylphenyl)urea (CID 42700392) is 1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[5-(diethylamino)pentan-2-yl]-3-(4-ethylphenyl)urea.
What is the SMILES notation for 1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[5-(diethylamino)pentan-2-yl]-3-(4-ethylphenyl)urea?
The canonical SMILES for 1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[5-(diethylamino)pentan-2-yl]-3-(4-ethylphenyl)urea is CCc1ccc(NC(=O)N(Cc2cccc(Oc3ccc(Cl)cc3)c2)C(C)CCCN(CC)CC)cc1.
What is the InChIKey of 1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[5-(diethylamino)pentan-2-yl]-3-(4-ethylphenyl)urea?
The InChIKey is HNLWGAWKXNZSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN3O2/c1-5-25-13-17-28(18-14-25)33-31(36)35(24(4)10-9-21-34(6-2)7-3)23-26-11-8-12-30(22-26)37-29-19-15-27(32)16-20-29/h8,11-20,22,24H,5-7,9-10,21,23H2,1-4H3,(H,33,36).
What are the key properties of 1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[5-(diethylamino)pentan-2-yl]-3-(4-ethylphenyl)urea?
1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[5-(diethylamino)pentan-2-yl]-3-(4-ethylphenyl)urea has a molecular weight of 522.13 g/mol, XLogP of 8.24, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[5-(diethylamino)pentan-2-yl]-3-(4-ethylphenyl)urea is sourced from PubChem (CID 42700392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).