3-[2-chloro-5-(1,3-dihydroxy-1,3,4,5,6,7-hexahydroisoindol-2-yl)phenyl]-1,1-dipropylurea

C21H30ClN3O3 — CID 141128727

IUPAC3-[2-chloro-5-(1,3-dihydroxy-1,3,4,5,6,7-hexahydroisoindol-2-yl)phenyl]-1,1-dipropylurea
SMILESCCCN(CCC)C(=O)Nc1cc(N2C(O)C3=C(CCCC3)C2O)ccc1Cl
InChIInChI=1S/C21H30ClN3O3/c1-3-11-24(12-4-2)21(28)23-18-13-14(9-10-17(18)22)25-19(26)15-7-5-6-8-16(15)20(25)27/h9-10,13,19-20,26-27H,3-8,11-12H2,1-2H3,(H,23,28)
InChIKeyVVHGRDYERZMQQR-UHFFFAOYSA-N
MW407.94 g/mol
LogP4.32
Rot. Bonds6

About 3-[2-chloro-5-(1,3-dihydroxy-1,3,4,5,6,7-hexahydroisoindol-2-yl)phenyl]-1,1-dipropylurea

3-[2-chloro-5-(1,3-dihydroxy-1,3,4,5,6,7-hexahydroisoindol-2-yl)phenyl]-1,1-dipropylurea (PubChem CID 141128727) has the molecular formula C21H30ClN3O3 and a molecular weight of 407.94 g/mol. Its IUPAC name is 3-[2-chloro-5-(1,3-dihydroxy-1,3,4,5,6,7-hexahydroisoindol-2-yl)phenyl]-1,1-dipropylurea.

Molecular Properties

Compound Name3-[2-chloro-5-(1,3-dihydroxy-1,3,4,5,6,7-hexahydroisoindol-2-yl)phenyl]-1,1-dipropylurea
PubChem CID141128727
Molecular FormulaC21H30ClN3O3
Molecular Weight407.94 g/mol
Exact Mass407.20
IUPAC Name3-[2-chloro-5-(1,3-dihydroxy-1,3,4,5,6,7-hexahydroisoindol-2-yl)phenyl]-1,1-dipropylurea
SMILESCCCN(CCC)C(=O)Nc1cc(N2C(O)C3=C(CCCC3)C2O)ccc1Cl
InChIInChI=1S/C21H30ClN3O3/c1-3-11-24(12-4-2)21(28)23-18-13-14(9-10-17(18)22)25-19(26)15-7-5-6-8-16(15)20(25)27/h9-10,13,19-20,26-27H,3-8,11-12H2,1-2H3,(H,23,28)
InChIKeyVVHGRDYERZMQQR-UHFFFAOYSA-N
XLogP4.32
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-(2,5-dichlorophenyl)-1-propylurea
CID 108886146
3-[2-chloro-5-(trifluoromethyl)phenyl]-1,1-dipropylurea
CID 108990980
3-[2-chloro-5-[2-chloro-1-[4-chloro-3-(dipropylcarbamoylamino)phenyl]ethenyl]phenyl]-1,1-dipropylurea
CID 10816843
3-(2,4-dichlorophenyl)-1,1-dipropylurea
CID 3499106
3-(2,5-dichlorophenyl)-1-propyl-1-(pyrrolidin-2-ylmethyl)urea
CID 106613330
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylcyclopentanecarboxamide
CID 42977412
3-(2-chloro-5-morpholin-4-ylphenyl)-1-ethyl-1-[(5-methylfuran-2-yl)methyl]urea
CID 118783105
3-(2-chloro-5-nitrophenyl)-1,1-diethylurea
CID 17257251
2-(dipropylcarbamoylamino)-5-methylbenzoic acid
CID 61183221
[2-chloro-5-(4-methylpiperazin-1-yl)phenyl]carbamic acid
CID 155227664
methyl 2-[(2,5-dichlorophenyl)carbamoyl-ethylamino]acetate
CID 54998078
3-(2-chloro-5-fluorophenyl)-1-ethyl-1-(2-hydroxyethyl)urea
CID 110930823

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(1,3-dihydroxy-1,3,4,5,6,7-hexahydroisoindol-2-yl)phenyl]-1,1-dipropylurea?
The IUPAC name of 3-[2-chloro-5-(1,3-dihydroxy-1,3,4,5,6,7-hexahydroisoindol-2-yl)phenyl]-1,1-dipropylurea (CID 141128727) is 3-[2-chloro-5-(1,3-dihydroxy-1,3,4,5,6,7-hexahydroisoindol-2-yl)phenyl]-1,1-dipropylurea.
What is the SMILES notation for 3-[2-chloro-5-(1,3-dihydroxy-1,3,4,5,6,7-hexahydroisoindol-2-yl)phenyl]-1,1-dipropylurea?
The canonical SMILES for 3-[2-chloro-5-(1,3-dihydroxy-1,3,4,5,6,7-hexahydroisoindol-2-yl)phenyl]-1,1-dipropylurea is CCCN(CCC)C(=O)Nc1cc(N2C(O)C3=C(CCCC3)C2O)ccc1Cl.
What is the InChIKey of 3-[2-chloro-5-(1,3-dihydroxy-1,3,4,5,6,7-hexahydroisoindol-2-yl)phenyl]-1,1-dipropylurea?
The InChIKey is VVHGRDYERZMQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O3/c1-3-11-24(12-4-2)21(28)23-18-13-14(9-10-17(18)22)25-19(26)15-7-5-6-8-16(15)20(25)27/h9-10,13,19-20,26-27H,3-8,11-12H2,1-2H3,(H,23,28).
What are the key properties of 3-[2-chloro-5-(1,3-dihydroxy-1,3,4,5,6,7-hexahydroisoindol-2-yl)phenyl]-1,1-dipropylurea?
3-[2-chloro-5-(1,3-dihydroxy-1,3,4,5,6,7-hexahydroisoindol-2-yl)phenyl]-1,1-dipropylurea has a molecular weight of 407.94 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(1,3-dihydroxy-1,3,4,5,6,7-hexahydroisoindol-2-yl)phenyl]-1,1-dipropylurea is sourced from PubChem (CID 141128727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).