1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea

C15H20Cl2N2O2 — CID 99843267

IUPAC1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea
SMILESC[C@H](NC(=O)NC[C@H]1CC[C@@H](O)C1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H20Cl2N2O2/c1-9(13-5-3-11(16)7-14(13)17)19-15(21)18-8-10-2-4-12(20)6-10/h3,5,7,9-10,12,20H,2,4,6,8H2,1H3,(H2,18,19,21)/t9-,10-,12+/m0/s1
InChIKeyGBNKMWNZMDYDGI-JBLDHEPKSA-N
MW331.24 g/mol
LogP3.51
Rot. Bonds4

About 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea

1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea (PubChem CID 99843267) has the molecular formula C15H20Cl2N2O2 and a molecular weight of 331.24 g/mol. Its IUPAC name is 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea
PubChem CID99843267
Molecular FormulaC15H20Cl2N2O2
Molecular Weight331.24 g/mol
Exact Mass330.09
IUPAC Name1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea
SMILESC[C@H](NC(=O)NC[C@H]1CC[C@@H](O)C1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H20Cl2N2O2/c1-9(13-5-3-11(16)7-14(13)17)19-15(21)18-8-10-2-4-12(20)6-10/h3,5,7,9-10,12,20H,2,4,6,8H2,1H3,(H2,18,19,21)/t9-,10-,12+/m0/s1
InChIKeyGBNKMWNZMDYDGI-JBLDHEPKSA-N
XLogP3.51
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea?
The IUPAC name of 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea (CID 99843267) is 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea.
What is the SMILES notation for 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea?
The canonical SMILES for 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea is C[C@H](NC(=O)NC[C@H]1CC[C@@H](O)C1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea?
The InChIKey is GBNKMWNZMDYDGI-JBLDHEPKSA-N. The full InChI is InChI=1S/C15H20Cl2N2O2/c1-9(13-5-3-11(16)7-14(13)17)19-15(21)18-8-10-2-4-12(20)6-10/h3,5,7,9-10,12,20H,2,4,6,8H2,1H3,(H2,18,19,21)/t9-,10-,12+/m0/s1.
What are the key properties of 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea?
1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea has a molecular weight of 331.24 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea is sourced from PubChem (CID 99843267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).