1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea

C23H30ClN3O4 — CID 15989538

IUPAC1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCC2CCN(Cc3ccccc3Cl)CC2)cc(OC)c1OC
InChIInChI=1S/C23H30ClN3O4/c1-29-20-12-18(13-21(30-2)22(20)31-3)26-23(28)25-14-16-8-10-27(11-9-16)15-17-6-4-5-7-19(17)24/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H2,25,26,28)
InChIKeyVZAHLDHTYKUMKV-UHFFFAOYSA-N
MW447.96 g/mol
LogP4.40
Rot. Bonds8

About 1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea

1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 15989538) has the molecular formula C23H30ClN3O4 and a molecular weight of 447.96 g/mol. Its IUPAC name is 1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID15989538
Molecular FormulaC23H30ClN3O4
Molecular Weight447.96 g/mol
Exact Mass447.19
IUPAC Name1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCC2CCN(Cc3ccccc3Cl)CC2)cc(OC)c1OC
InChIInChI=1S/C23H30ClN3O4/c1-29-20-12-18(13-21(30-2)22(20)31-3)26-23(28)25-14-16-8-10-27(11-9-16)15-17-6-4-5-7-19(17)24/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H2,25,26,28)
InChIKeyVZAHLDHTYKUMKV-UHFFFAOYSA-N
XLogP4.40
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 15989538) is 1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)NCC2CCN(Cc3ccccc3Cl)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is VZAHLDHTYKUMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O4/c1-29-20-12-18(13-21(30-2)22(20)31-3)26-23(28)25-14-16-8-10-27(11-9-16)15-17-6-4-5-7-19(17)24/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H2,25,26,28).
What are the key properties of 1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 447.96 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 15989538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).