1-[(4-chlorophenyl)methyl]-3-(6-methylspiro[3.3]heptan-2-yl)urea

C16H21ClN2O — CID 170378931

IUPAC1-[(4-chlorophenyl)methyl]-3-(6-methylspiro[3.3]heptan-2-yl)urea
SMILESCC1CC2(C1)CC(NC(=O)NCc1ccc(Cl)cc1)C2
InChIInChI=1S/C16H21ClN2O/c1-11-6-16(7-11)8-14(9-16)19-15(20)18-10-12-2-4-13(17)5-3-12/h2-5,11,14H,6-10H2,1H3,(H2,18,19,20)
InChIKeyNHESWMCBTAZCJG-UHFFFAOYSA-N
MW292.81 g/mol
LogP3.72
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-3-(6-methylspiro[3.3]heptan-2-yl)urea

1-[(4-chlorophenyl)methyl]-3-(6-methylspiro[3.3]heptan-2-yl)urea (PubChem CID 170378931) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(6-methylspiro[3.3]heptan-2-yl)urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(6-methylspiro[3.3]heptan-2-yl)urea
PubChem CID170378931
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(6-methylspiro[3.3]heptan-2-yl)urea
SMILESCC1CC2(C1)CC(NC(=O)NCc1ccc(Cl)cc1)C2
InChIInChI=1S/C16H21ClN2O/c1-11-6-16(7-11)8-14(9-16)19-15(20)18-10-12-2-4-13(17)5-3-12/h2-5,11,14H,6-10H2,1H3,(H2,18,19,20)
InChIKeyNHESWMCBTAZCJG-UHFFFAOYSA-N
XLogP3.72
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[6-[(4-chlorophenyl)methylcarbamoylamino]spiro[3.3]heptan-2-yl]carbamic acid
CID 170319732
1-(6-acetylspiro[3.3]heptan-2-yl)-3-[(4-chlorophenyl)methyl]urea
CID 166834833
tert-butyl 6-[(4-chlorophenyl)methylcarbamoylamino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166834913
1-[(4-chlorophenyl)methyl]-3-(2-methylcyclohexyl)urea
CID 47133576
1-[(4-chlorophenyl)methyl]-3-[6-(2-methylbenzoyl)-6-azaspiro[3.4]octan-2-yl]urea
CID 166834836
1-[(4-chlorophenyl)methyl]-3-[(1S,3R)-3-hydroxycyclohexyl]urea
CID 95983968
1-[(4-chlorophenyl)methyl]-3-piperidin-3-ylurea
CID 117235602
1-[(4-chlorophenyl)methyl]-3-[6-(3-methylbenzoyl)-6-azaspiro[3.4]octan-2-yl]urea
CID 166834835
1-[(4-chlorophenyl)methyl]-3-[6-(4-piperidin-1-ylpiperidine-1-carbonyl)-6-azaspiro[3.4]octan-2-yl]urea
CID 168861974
2,2-dichloro-N-[(4-chlorophenyl)methyl]cyclopropane-1-carboxamide;ethane
CID 143534817
1-[(4-chlorophenyl)methyl]-3-[6-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]spiro[3.3]heptan-2-yl]urea
CID 169317883
1-[(4-chlorophenyl)methyl]-3-[4-[(6-methyl-3-pyridinyl)methyl]cyclohexyl]urea
CID 166834993

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(6-methylspiro[3.3]heptan-2-yl)urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(6-methylspiro[3.3]heptan-2-yl)urea (CID 170378931) is 1-[(4-chlorophenyl)methyl]-3-(6-methylspiro[3.3]heptan-2-yl)urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(6-methylspiro[3.3]heptan-2-yl)urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(6-methylspiro[3.3]heptan-2-yl)urea is CC1CC2(C1)CC(NC(=O)NCc1ccc(Cl)cc1)C2.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(6-methylspiro[3.3]heptan-2-yl)urea?
The InChIKey is NHESWMCBTAZCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c1-11-6-16(7-11)8-14(9-16)19-15(20)18-10-12-2-4-13(17)5-3-12/h2-5,11,14H,6-10H2,1H3,(H2,18,19,20).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(6-methylspiro[3.3]heptan-2-yl)urea?
1-[(4-chlorophenyl)methyl]-3-(6-methylspiro[3.3]heptan-2-yl)urea has a molecular weight of 292.81 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(6-methylspiro[3.3]heptan-2-yl)urea is sourced from PubChem (CID 170378931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).