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

C33H40Cl3N3O3 — CID 46883847

IUPAC2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]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)cn1
InChIInChI=1S/C33H40Cl3N3O3/c1-22-15-29(34)32(30(35)16-22)42-14-3-5-23-7-9-24(10-8-23)17-25(19-37)33(40)39(28-11-12-28)21-26-18-27(6-4-13-41-2)38-20-31(26)36/h7-10,15-16,18,20,25,28H,3-6,11-14,17,19,21,37H2,1-2H3
InChIKeyGZPYZOSKISZVND-UHFFFAOYSA-N
MW633.06 g/mol
LogP7.25
Rot. Bonds16

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

2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]propanamide (PubChem CID 46883847) has the molecular formula C33H40Cl3N3O3 and a molecular weight of 633.06 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]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)-4-pyridinyl]methyl]-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]propanamide
PubChem CID46883847
Molecular FormulaC33H40Cl3N3O3
Molecular Weight633.06 g/mol
Exact Mass631.21
IUPAC Name2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]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)cn1
InChIInChI=1S/C33H40Cl3N3O3/c1-22-15-29(34)32(30(35)16-22)42-14-3-5-23-7-9-24(10-8-23)17-25(19-37)33(40)39(28-11-12-28)21-26-18-27(6-4-13-41-2)38-20-31(26)36/h7-10,15-16,18,20,25,28H,3-6,11-14,17,19,21,37H2,1-2H3
InChIKeyGZPYZOSKISZVND-UHFFFAOYSA-N
XLogP7.25
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.06
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]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)-4-pyridinyl]methyl]-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]propanamide (CID 46883847) is 2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]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)-4-pyridinyl]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)-4-pyridinyl]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)cn1.
What is the InChIKey of 2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]propanamide?
The InChIKey is GZPYZOSKISZVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40Cl3N3O3/c1-22-15-29(34)32(30(35)16-22)42-14-3-5-23-7-9-24(10-8-23)17-25(19-37)33(40)39(28-11-12-28)21-26-18-27(6-4-13-41-2)38-20-31(26)36/h7-10,15-16,18,20,25,28H,3-6,11-14,17,19,21,37H2,1-2H3.
What are the key properties of 2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]propanamide?
2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]propanamide has a molecular weight of 633.06 g/mol, XLogP of 7.25, 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)-4-pyridinyl]methyl]-N-cyclopropyl-3-[4-[3-(2,6-dichloro-4-methylphenoxy)propyl]phenyl]propanamide is sourced from PubChem (CID 46883847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).