N-cyclopentyl-N-[[1-(morpholine-4-carbonyl)pyridin-1-ium-4-yl]methyl]morpholine-4-carboxamide chloride

C21H31ClN4O4 — CID 44667930

IUPACN-cyclopentyl-N-[[1-(morpholine-4-carbonyl)pyridin-1-ium-4-yl]methyl]morpholine-4-carboxamide chloride
SMILESO=C(N1CCOCC1)N(Cc1cc[n+](C(=O)N2CCOCC2)cc1)C1CCCC1.[Cl-]
InChIInChI=1S/C21H31N4O4.ClH/c26-20(23-9-13-28-14-10-23)22-7-5-18(6-8-22)17-25(19-3-1-2-4-19)21(27)24-11-15-29-16-12-24;/h5-8,19H,1-4,9-17H2;1H/q+1;/p-1
InChIKeyMYVHBZXAOHSHKJ-UHFFFAOYSA-M
MW438.96 g/mol
LogP-1.52
Rot. Bonds3

About N-cyclopentyl-N-[[1-(morpholine-4-carbonyl)pyridin-1-ium-4-yl]methyl]morpholine-4-carboxamide chloride

N-cyclopentyl-N-[[1-(morpholine-4-carbonyl)pyridin-1-ium-4-yl]methyl]morpholine-4-carboxamide chloride (PubChem CID 44667930) has the molecular formula C21H31ClN4O4 and a molecular weight of 438.96 g/mol. Its IUPAC name is N-cyclopentyl-N-[[1-(morpholine-4-carbonyl)pyridin-1-ium-4-yl]methyl]morpholine-4-carboxamide chloride.

Molecular Properties

Compound NameN-cyclopentyl-N-[[1-(morpholine-4-carbonyl)pyridin-1-ium-4-yl]methyl]morpholine-4-carboxamide chloride
PubChem CID44667930
Molecular FormulaC21H31ClN4O4
Molecular Weight438.96 g/mol
Exact Mass438.20
IUPAC NameN-cyclopentyl-N-[[1-(morpholine-4-carbonyl)pyridin-1-ium-4-yl]methyl]morpholine-4-carboxamide chloride
SMILESO=C(N1CCOCC1)N(Cc1cc[n+](C(=O)N2CCOCC2)cc1)C1CCCC1.[Cl-]
InChIInChI=1S/C21H31N4O4.ClH/c26-20(23-9-13-28-14-10-23)22-7-5-18(6-8-22)17-25(19-3-1-2-4-19)21(27)24-11-15-29-16-12-24;/h5-8,19H,1-4,9-17H2;1H/q+1;/p-1
InChIKeyMYVHBZXAOHSHKJ-UHFFFAOYSA-M
XLogP-1.52
TPSA66.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 5-1.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N-[[1-(morpholine-4-carbonyl)pyridin-1-ium-4-yl]methyl]morpholine-4-carboxamide chloride?
The IUPAC name of N-cyclopentyl-N-[[1-(morpholine-4-carbonyl)pyridin-1-ium-4-yl]methyl]morpholine-4-carboxamide chloride (CID 44667930) is N-cyclopentyl-N-[[1-(morpholine-4-carbonyl)pyridin-1-ium-4-yl]methyl]morpholine-4-carboxamide chloride.
What is the SMILES notation for N-cyclopentyl-N-[[1-(morpholine-4-carbonyl)pyridin-1-ium-4-yl]methyl]morpholine-4-carboxamide chloride?
The canonical SMILES for N-cyclopentyl-N-[[1-(morpholine-4-carbonyl)pyridin-1-ium-4-yl]methyl]morpholine-4-carboxamide chloride is O=C(N1CCOCC1)N(Cc1cc[n+](C(=O)N2CCOCC2)cc1)C1CCCC1.[Cl-].
What is the InChIKey of N-cyclopentyl-N-[[1-(morpholine-4-carbonyl)pyridin-1-ium-4-yl]methyl]morpholine-4-carboxamide chloride?
The InChIKey is MYVHBZXAOHSHKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H31N4O4.ClH/c26-20(23-9-13-28-14-10-23)22-7-5-18(6-8-22)17-25(19-3-1-2-4-19)21(27)24-11-15-29-16-12-24;/h5-8,19H,1-4,9-17H2;1H/q+1;/p-1.
What are the key properties of N-cyclopentyl-N-[[1-(morpholine-4-carbonyl)pyridin-1-ium-4-yl]methyl]morpholine-4-carboxamide chloride?
N-cyclopentyl-N-[[1-(morpholine-4-carbonyl)pyridin-1-ium-4-yl]methyl]morpholine-4-carboxamide chloride has a molecular weight of 438.96 g/mol, XLogP of -1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N-[[1-(morpholine-4-carbonyl)pyridin-1-ium-4-yl]methyl]morpholine-4-carboxamide chloride is sourced from PubChem (CID 44667930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).