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

C32H38Cl3N3O5 — CID 66761606

IUPAC2-(aminomethyl)-N-[[5-chloro-2-(1-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide
SMILESCCC(OC)c1cc(CN(C(=O)C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c(Cl)c[n+]1[O-]
InChIInChI=1S/C32H38Cl3N3O5/c1-4-30(41-3)29-16-23(28(35)19-38(29)40)18-37(24-7-8-24)32(39)22(17-36)15-21-5-9-25(10-6-21)42-11-12-43-31-26(33)13-20(2)14-27(31)34/h5-6,9-10,13-14,16,19,22,24,30H,4,7-8,11-12,15,17-18,36H2,1-3H3
InChIKeyFCEWFTVALQOXGM-UHFFFAOYSA-N
MW651.03 g/mol
LogP6.45
Rot. Bonds15

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

2-(aminomethyl)-N-[[5-chloro-2-(1-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide (PubChem CID 66761606) has the molecular formula C32H38Cl3N3O5 and a molecular weight of 651.03 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[[5-chloro-2-(1-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[[5-chloro-2-(1-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide
PubChem CID66761606
Molecular FormulaC32H38Cl3N3O5
Molecular Weight651.03 g/mol
Exact Mass649.19
IUPAC Name2-(aminomethyl)-N-[[5-chloro-2-(1-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide
SMILESCCC(OC)c1cc(CN(C(=O)C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c(Cl)c[n+]1[O-]
InChIInChI=1S/C32H38Cl3N3O5/c1-4-30(41-3)29-16-23(28(35)19-38(29)40)18-37(24-7-8-24)32(39)22(17-36)15-21-5-9-25(10-6-21)42-11-12-43-31-26(33)13-20(2)14-27(31)34/h5-6,9-10,13-14,16,19,22,24,30H,4,7-8,11-12,15,17-18,36H2,1-3H3
InChIKeyFCEWFTVALQOXGM-UHFFFAOYSA-N
XLogP6.45
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.03
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide?
The IUPAC name of 2-(aminomethyl)-N-[[5-chloro-2-(1-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide (CID 66761606) is 2-(aminomethyl)-N-[[5-chloro-2-(1-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide.
What is the SMILES notation for 2-(aminomethyl)-N-[[5-chloro-2-(1-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide?
The canonical SMILES for 2-(aminomethyl)-N-[[5-chloro-2-(1-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide is CCC(OC)c1cc(CN(C(=O)C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c(Cl)c[n+]1[O-].
What is the InChIKey of 2-(aminomethyl)-N-[[5-chloro-2-(1-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide?
The InChIKey is FCEWFTVALQOXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38Cl3N3O5/c1-4-30(41-3)29-16-23(28(35)19-38(29)40)18-37(24-7-8-24)32(39)22(17-36)15-21-5-9-25(10-6-21)42-11-12-43-31-26(33)13-20(2)14-27(31)34/h5-6,9-10,13-14,16,19,22,24,30H,4,7-8,11-12,15,17-18,36H2,1-3H3.
What are the key properties of 2-(aminomethyl)-N-[[5-chloro-2-(1-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide?
2-(aminomethyl)-N-[[5-chloro-2-(1-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide has a molecular weight of 651.03 g/mol, XLogP of 6.45, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[[5-chloro-2-(1-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propanamide is sourced from PubChem (CID 66761606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).