5-chloro-3-ethyl-2-hydroxy-N-[[(2S,4R)-4-(4-hydroxybutoxy)pyrrolidin-2-yl]methyl]-6-methoxybenzamide

C19H29ClN2O5 — CID 164613796

IUPAC5-chloro-3-ethyl-2-hydroxy-N-[[(2S,4R)-4-(4-hydroxybutoxy)pyrrolidin-2-yl]methyl]-6-methoxybenzamide
SMILESCCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2C[C@@H](OCCCCO)CN2)c1O
InChIInChI=1S/C19H29ClN2O5/c1-3-12-8-15(20)18(26-2)16(17(12)24)19(25)22-10-13-9-14(11-21-13)27-7-5-4-6-23/h8,13-14,21,23-24H,3-7,9-11H2,1-2H3,(H,22,25)/t13-,14+/m0/s1
InChIKeyTVZBVRPQPBYWDJ-UONOGXRCSA-N
MW400.90 g/mol
LogP1.87
Rot. Bonds10

About 5-chloro-3-ethyl-2-hydroxy-N-[[(2S,4R)-4-(4-hydroxybutoxy)pyrrolidin-2-yl]methyl]-6-methoxybenzamide

5-chloro-3-ethyl-2-hydroxy-N-[[(2S,4R)-4-(4-hydroxybutoxy)pyrrolidin-2-yl]methyl]-6-methoxybenzamide (PubChem CID 164613796) has the molecular formula C19H29ClN2O5 and a molecular weight of 400.90 g/mol. Its IUPAC name is 5-chloro-3-ethyl-2-hydroxy-N-[[(2S,4R)-4-(4-hydroxybutoxy)pyrrolidin-2-yl]methyl]-6-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-3-ethyl-2-hydroxy-N-[[(2S,4R)-4-(4-hydroxybutoxy)pyrrolidin-2-yl]methyl]-6-methoxybenzamide
PubChem CID164613796
Molecular FormulaC19H29ClN2O5
Molecular Weight400.90 g/mol
Exact Mass400.18
IUPAC Name5-chloro-3-ethyl-2-hydroxy-N-[[(2S,4R)-4-(4-hydroxybutoxy)pyrrolidin-2-yl]methyl]-6-methoxybenzamide
SMILESCCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2C[C@@H](OCCCCO)CN2)c1O
InChIInChI=1S/C19H29ClN2O5/c1-3-12-8-15(20)18(26-2)16(17(12)24)19(25)22-10-13-9-14(11-21-13)27-7-5-4-6-23/h8,13-14,21,23-24H,3-7,9-11H2,1-2H3,(H,22,25)/t13-,14+/m0/s1
InChIKeyTVZBVRPQPBYWDJ-UONOGXRCSA-N
XLogP1.87
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.90
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-ethyl-2-hydroxy-N-[[(2S,4R)-4-(4-hydroxybutoxy)pyrrolidin-2-yl]methyl]-6-methoxybenzamide?
The IUPAC name of 5-chloro-3-ethyl-2-hydroxy-N-[[(2S,4R)-4-(4-hydroxybutoxy)pyrrolidin-2-yl]methyl]-6-methoxybenzamide (CID 164613796) is 5-chloro-3-ethyl-2-hydroxy-N-[[(2S,4R)-4-(4-hydroxybutoxy)pyrrolidin-2-yl]methyl]-6-methoxybenzamide.
What is the SMILES notation for 5-chloro-3-ethyl-2-hydroxy-N-[[(2S,4R)-4-(4-hydroxybutoxy)pyrrolidin-2-yl]methyl]-6-methoxybenzamide?
The canonical SMILES for 5-chloro-3-ethyl-2-hydroxy-N-[[(2S,4R)-4-(4-hydroxybutoxy)pyrrolidin-2-yl]methyl]-6-methoxybenzamide is CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2C[C@@H](OCCCCO)CN2)c1O.
What is the InChIKey of 5-chloro-3-ethyl-2-hydroxy-N-[[(2S,4R)-4-(4-hydroxybutoxy)pyrrolidin-2-yl]methyl]-6-methoxybenzamide?
The InChIKey is TVZBVRPQPBYWDJ-UONOGXRCSA-N. The full InChI is InChI=1S/C19H29ClN2O5/c1-3-12-8-15(20)18(26-2)16(17(12)24)19(25)22-10-13-9-14(11-21-13)27-7-5-4-6-23/h8,13-14,21,23-24H,3-7,9-11H2,1-2H3,(H,22,25)/t13-,14+/m0/s1.
What are the key properties of 5-chloro-3-ethyl-2-hydroxy-N-[[(2S,4R)-4-(4-hydroxybutoxy)pyrrolidin-2-yl]methyl]-6-methoxybenzamide?
5-chloro-3-ethyl-2-hydroxy-N-[[(2S,4R)-4-(4-hydroxybutoxy)pyrrolidin-2-yl]methyl]-6-methoxybenzamide has a molecular weight of 400.90 g/mol, XLogP of 1.87, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-ethyl-2-hydroxy-N-[[(2S,4R)-4-(4-hydroxybutoxy)pyrrolidin-2-yl]methyl]-6-methoxybenzamide is sourced from PubChem (CID 164613796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).