1-benzyl-3-(3,4-dichlorophenyl)-1-[5-(diethylamino)pentan-2-yl]urea

C23H31Cl2N3O — CID 42695686

IUPAC1-benzyl-3-(3,4-dichlorophenyl)-1-[5-(diethylamino)pentan-2-yl]urea
SMILESCCN(CC)CCCC(C)N(Cc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H31Cl2N3O/c1-4-27(5-2)15-9-10-18(3)28(17-19-11-7-6-8-12-19)23(29)26-20-13-14-21(24)22(25)16-20/h6-8,11-14,16,18H,4-5,9-10,15,17H2,1-3H3,(H,26,29)
InChIKeyYLHMRSXLDPEZRO-UHFFFAOYSA-N
MW436.43 g/mol
LogP6.54
Rot. Bonds10

About 1-benzyl-3-(3,4-dichlorophenyl)-1-[5-(diethylamino)pentan-2-yl]urea

1-benzyl-3-(3,4-dichlorophenyl)-1-[5-(diethylamino)pentan-2-yl]urea (PubChem CID 42695686) has the molecular formula C23H31Cl2N3O and a molecular weight of 436.43 g/mol. Its IUPAC name is 1-benzyl-3-(3,4-dichlorophenyl)-1-[5-(diethylamino)pentan-2-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-(3,4-dichlorophenyl)-1-[5-(diethylamino)pentan-2-yl]urea
PubChem CID42695686
Molecular FormulaC23H31Cl2N3O
Molecular Weight436.43 g/mol
Exact Mass435.18
IUPAC Name1-benzyl-3-(3,4-dichlorophenyl)-1-[5-(diethylamino)pentan-2-yl]urea
SMILESCCN(CC)CCCC(C)N(Cc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H31Cl2N3O/c1-4-27(5-2)15-9-10-18(3)28(17-19-11-7-6-8-12-19)23(29)26-20-13-14-21(24)22(25)16-20/h6-8,11-14,16,18H,4-5,9-10,15,17H2,1-3H3,(H,26,29)
InChIKeyYLHMRSXLDPEZRO-UHFFFAOYSA-N
XLogP6.54
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-3-(3-chlorophenyl)-1-[5-(diethylamino)pentan-2-yl]urea
CID 42695687
1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[5-(diethylamino)pentan-2-yl]-3-(4-ethylphenyl)urea
CID 42700392
1-[(4-chlorophenyl)methyl]-1-hexan-2-yl-3-phenylurea
CID 143030440
3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-[5-(diethylamino)pentan-2-yl]urea
CID 42704635
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[5-(diethylamino)pentan-2-yl]-1,3-thiazole-4-carboxamide
CID 3523132
1-benzyl-3-(3-chloro-4-methylphenyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
CID 95772231
[4-[[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 3539960
1-[5-(diethylamino)pentan-2-yl]-3-(2-methoxyphenyl)-1-[(4-phenylmethoxyphenyl)methyl]urea
CID 42700707
ethyl 4-[[5-(diethylamino)pentan-2-yl-[(4-ethoxyphenyl)methyl]carbamoyl]amino]benzoate
CID 42696660
1-benzyl-3-phenyl-1-propan-2-ylurea;ethane
CID 160933231
3-(3,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-propan-2-ylurea
CID 42702397
(4S)-4-N,4-N-dibenzyl-1-N,1-N-diethylpentane-1,4-diamine
CID 155935553

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3,4-dichlorophenyl)-1-[5-(diethylamino)pentan-2-yl]urea?
The IUPAC name of 1-benzyl-3-(3,4-dichlorophenyl)-1-[5-(diethylamino)pentan-2-yl]urea (CID 42695686) is 1-benzyl-3-(3,4-dichlorophenyl)-1-[5-(diethylamino)pentan-2-yl]urea.
What is the SMILES notation for 1-benzyl-3-(3,4-dichlorophenyl)-1-[5-(diethylamino)pentan-2-yl]urea?
The canonical SMILES for 1-benzyl-3-(3,4-dichlorophenyl)-1-[5-(diethylamino)pentan-2-yl]urea is CCN(CC)CCCC(C)N(Cc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-benzyl-3-(3,4-dichlorophenyl)-1-[5-(diethylamino)pentan-2-yl]urea?
The InChIKey is YLHMRSXLDPEZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31Cl2N3O/c1-4-27(5-2)15-9-10-18(3)28(17-19-11-7-6-8-12-19)23(29)26-20-13-14-21(24)22(25)16-20/h6-8,11-14,16,18H,4-5,9-10,15,17H2,1-3H3,(H,26,29).
What are the key properties of 1-benzyl-3-(3,4-dichlorophenyl)-1-[5-(diethylamino)pentan-2-yl]urea?
1-benzyl-3-(3,4-dichlorophenyl)-1-[5-(diethylamino)pentan-2-yl]urea has a molecular weight of 436.43 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3,4-dichlorophenyl)-1-[5-(diethylamino)pentan-2-yl]urea is sourced from PubChem (CID 42695686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).