N-[1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide

C20H31N3O3 — CID 22945928

IUPACN-[1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide
SMILESCC1=CC=CCC1C(=O)NC1CCCCN(CC(O)N2CCCC2)C1=O
InChIInChI=1S/C20H31N3O3/c1-15-8-2-3-9-16(15)19(25)21-17-10-4-5-13-23(20(17)26)14-18(24)22-11-6-7-12-22/h2-3,8,16-18,24H,4-7,9-14H2,1H3,(H,21,25)
InChIKeyAMTZDOLHQWELAD-UHFFFAOYSA-N
MW361.49 g/mol
LogP1.42
Rot. Bonds5

About N-[1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide

N-[1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 22945928) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is N-[1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide
PubChem CID22945928
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC NameN-[1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide
SMILESCC1=CC=CCC1C(=O)NC1CCCCN(CC(O)N2CCCC2)C1=O
InChIInChI=1S/C20H31N3O3/c1-15-8-2-3-9-16(15)19(25)21-17-10-4-5-13-23(20(17)26)14-18(24)22-11-6-7-12-22/h2-3,8,16-18,24H,4-7,9-14H2,1H3,(H,21,25)
InChIKeyAMTZDOLHQWELAD-UHFFFAOYSA-N
XLogP1.42
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of N-[1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide (CID 22945928) is N-[1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for N-[1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for N-[1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide is CC1=CC=CCC1C(=O)NC1CCCCN(CC(O)N2CCCC2)C1=O.
What is the InChIKey of N-[1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide?
The InChIKey is AMTZDOLHQWELAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-15-8-2-3-9-16(15)19(25)21-17-10-4-5-13-23(20(17)26)14-18(24)22-11-6-7-12-22/h2-3,8,16-18,24H,4-7,9-14H2,1H3,(H,21,25).
What are the key properties of N-[1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide?
N-[1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-hydroxy-2-pyrrolidin-1-ylethyl)-2-oxoazepan-3-yl]-2-methylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 22945928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).