4-amino-5-[[1-[3-(2-chlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide

C23H30ClN3O3 — CID 175287799

IUPAC4-amino-5-[[1-[3-(2-chlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide
SMILESCOc1cc(N)c(CC2CCN(CCC(O)c3ccccc3Cl)CC2)cc1C(N)=O
InChIInChI=1S/C23H30ClN3O3/c1-30-22-14-20(25)16(13-18(22)23(26)29)12-15-6-9-27(10-7-15)11-8-21(28)17-4-2-3-5-19(17)24/h2-5,13-15,21,28H,6-12,25H2,1H3,(H2,26,29)
InChIKeySCYICAJWVPTDFW-UHFFFAOYSA-N
MW431.96 g/mol
LogP3.41
Rot. Bonds8

About 4-amino-5-[[1-[3-(2-chlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide

4-amino-5-[[1-[3-(2-chlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide (PubChem CID 175287799) has the molecular formula C23H30ClN3O3 and a molecular weight of 431.96 g/mol. Its IUPAC name is 4-amino-5-[[1-[3-(2-chlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-5-[[1-[3-(2-chlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide
PubChem CID175287799
Molecular FormulaC23H30ClN3O3
Molecular Weight431.96 g/mol
Exact Mass431.20
IUPAC Name4-amino-5-[[1-[3-(2-chlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide
SMILESCOc1cc(N)c(CC2CCN(CCC(O)c3ccccc3Cl)CC2)cc1C(N)=O
InChIInChI=1S/C23H30ClN3O3/c1-30-22-14-20(25)16(13-18(22)23(26)29)12-15-6-9-27(10-7-15)11-8-21(28)17-4-2-3-5-19(17)24/h2-5,13-15,21,28H,6-12,25H2,1H3,(H2,26,29)
InChIKeySCYICAJWVPTDFW-UHFFFAOYSA-N
XLogP3.41
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.96
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[1-[3-(2-chlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide?
The IUPAC name of 4-amino-5-[[1-[3-(2-chlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide (CID 175287799) is 4-amino-5-[[1-[3-(2-chlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide.
What is the SMILES notation for 4-amino-5-[[1-[3-(2-chlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide?
The canonical SMILES for 4-amino-5-[[1-[3-(2-chlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide is COc1cc(N)c(CC2CCN(CCC(O)c3ccccc3Cl)CC2)cc1C(N)=O.
What is the InChIKey of 4-amino-5-[[1-[3-(2-chlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide?
The InChIKey is SCYICAJWVPTDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O3/c1-30-22-14-20(25)16(13-18(22)23(26)29)12-15-6-9-27(10-7-15)11-8-21(28)17-4-2-3-5-19(17)24/h2-5,13-15,21,28H,6-12,25H2,1H3,(H2,26,29).
What are the key properties of 4-amino-5-[[1-[3-(2-chlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide?
4-amino-5-[[1-[3-(2-chlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide has a molecular weight of 431.96 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[1-[3-(2-chlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 175287799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).