2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-(2-phenylethyl)propanamide

C30H34Cl2N2O3 — CID 15980879

IUPAC2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-(2-phenylethyl)propanamide
SMILESCc1cc(Cl)c(OCCOc2ccc(CC(CN)C(=O)N(CCc3ccccc3)C3CC3)cc2)c(Cl)c1
InChIInChI=1S/C30H34Cl2N2O3/c1-21-17-27(31)29(28(32)18-21)37-16-15-36-26-11-7-23(8-12-26)19-24(20-33)30(35)34(25-9-10-25)14-13-22-5-3-2-4-6-22/h2-8,11-12,17-18,24-25H,9-10,13-16,19-20,33H2,1H3
InChIKeyUGIQLNFQIAJBHL-UHFFFAOYSA-N
MW541.52 g/mol
LogP6.11
Rot. Bonds13

About 2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-(2-phenylethyl)propanamide

2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-(2-phenylethyl)propanamide (PubChem CID 15980879) has the molecular formula C30H34Cl2N2O3 and a molecular weight of 541.52 g/mol. Its IUPAC name is 2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-(2-phenylethyl)propanamide
PubChem CID15980879
Molecular FormulaC30H34Cl2N2O3
Molecular Weight541.52 g/mol
Exact Mass540.19
IUPAC Name2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-(2-phenylethyl)propanamide
SMILESCc1cc(Cl)c(OCCOc2ccc(CC(CN)C(=O)N(CCc3ccccc3)C3CC3)cc2)c(Cl)c1
InChIInChI=1S/C30H34Cl2N2O3/c1-21-17-27(31)29(28(32)18-21)37-16-15-36-26-11-7-23(8-12-26)19-24(20-33)30(35)34(25-9-10-25)14-13-22-5-3-2-4-6-22/h2-8,11-12,17-18,24-25H,9-10,13-16,19-20,33H2,1H3
InChIKeyUGIQLNFQIAJBHL-UHFFFAOYSA-N
XLogP6.11
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.52
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-(2-phenylethyl)propanamide?
The IUPAC name of 2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-(2-phenylethyl)propanamide (CID 15980879) is 2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for 2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-(2-phenylethyl)propanamide is Cc1cc(Cl)c(OCCOc2ccc(CC(CN)C(=O)N(CCc3ccccc3)C3CC3)cc2)c(Cl)c1.
What is the InChIKey of 2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-(2-phenylethyl)propanamide?
The InChIKey is UGIQLNFQIAJBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N2O3/c1-21-17-27(31)29(28(32)18-21)37-16-15-36-26-11-7-23(8-12-26)19-24(20-33)30(35)34(25-9-10-25)14-13-22-5-3-2-4-6-22/h2-8,11-12,17-18,24-25H,9-10,13-16,19-20,33H2,1H3.
What are the key properties of 2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-(2-phenylethyl)propanamide?
2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-(2-phenylethyl)propanamide has a molecular weight of 541.52 g/mol, XLogP of 6.11, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-cyclopropyl-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 15980879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).