2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]propanamide

C33H40Cl3N3O4 — CID 46883848

IUPAC2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]propanamide
SMILESCOCCCc1cc(CN(C(=O)C(CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c(Cl)c[n+]1[O-]
InChIInChI=1S/C33H40Cl3N3O4/c1-22-15-29(34)32(30(35)16-22)43-14-3-5-23-7-9-24(10-8-23)17-25(19-37)33(40)38(27-11-12-27)20-26-18-28(6-4-13-42-2)39(41)21-31(26)36/h7-10,15-16,18,21,25,27H,3-6,11-14,17,19-20,37H2,1-2H3
InChIKeyXDQLMSRLTKRTOW-UHFFFAOYSA-N
MW649.06 g/mol
LogP6.49
Rot. Bonds16

About 2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]propanamide

2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]propanamide (PubChem CID 46883848) has the molecular formula C33H40Cl3N3O4 and a molecular weight of 649.06 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]propanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]propanamide
PubChem CID46883848
Molecular FormulaC33H40Cl3N3O4
Molecular Weight649.06 g/mol
Exact Mass647.21
IUPAC Name2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]propanamide
SMILESCOCCCc1cc(CN(C(=O)C(CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c(Cl)c[n+]1[O-]
InChIInChI=1S/C33H40Cl3N3O4/c1-22-15-29(34)32(30(35)16-22)43-14-3-5-23-7-9-24(10-8-23)17-25(19-37)33(40)38(27-11-12-27)20-26-18-28(6-4-13-42-2)39(41)21-31(26)36/h7-10,15-16,18,21,25,27H,3-6,11-14,17,19-20,37H2,1-2H3
InChIKeyXDQLMSRLTKRTOW-UHFFFAOYSA-N
XLogP6.49
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.06
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]propanamide?
The IUPAC name of 2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]propanamide (CID 46883848) is 2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]propanamide.
What is the SMILES notation for 2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]propanamide?
The canonical SMILES for 2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]propanamide is COCCCc1cc(CN(C(=O)C(CN)Cc2ccc(CCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c(Cl)c[n+]1[O-].
What is the InChIKey of 2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]propanamide?
The InChIKey is XDQLMSRLTKRTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40Cl3N3O4/c1-22-15-29(34)32(30(35)16-22)43-14-3-5-23-7-9-24(10-8-23)17-25(19-37)33(40)38(27-11-12-27)20-26-18-28(6-4-13-42-2)39(41)21-31(26)36/h7-10,15-16,18,21,25,27H,3-6,11-14,17,19-20,37H2,1-2H3.
What are the key properties of 2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]propanamide?
2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]propanamide has a molecular weight of 649.06 g/mol, XLogP of 6.49, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]propanamide is sourced from PubChem (CID 46883848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).