[2-[4-[(dimethylamino)methyl]anilino]-2-phenylethyl] N-[2,6-di(propan-2-yl)phenyl]carbamate;hydrochloride

C30H40ClN3O2 — CID 45260278

IUPAC[2-[4-[(dimethylamino)methyl]anilino]-2-phenylethyl] N-[2,6-di(propan-2-yl)phenyl]carbamate;hydrochloride
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)OCC(Nc1ccc(CN(C)C)cc1)c1ccccc1.Cl
InChIInChI=1S/C30H39N3O2.ClH/c1-21(2)26-13-10-14-27(22(3)4)29(26)32-30(34)35-20-28(24-11-8-7-9-12-24)31-25-17-15-23(16-18-25)19-33(5)6;/h7-18,21-22,28,31H,19-20H2,1-6H3,(H,32,34);1H
InChIKeyDMKDAYJMZIVADQ-UHFFFAOYSA-N
MW510.12 g/mol
LogP7.82
Rot. Bonds10

About [2-[4-[(dimethylamino)methyl]anilino]-2-phenylethyl] N-[2,6-di(propan-2-yl)phenyl]carbamate;hydrochloride

[2-[4-[(dimethylamino)methyl]anilino]-2-phenylethyl] N-[2,6-di(propan-2-yl)phenyl]carbamate;hydrochloride (PubChem CID 45260278) has the molecular formula C30H40ClN3O2 and a molecular weight of 510.12 g/mol. Its IUPAC name is [2-[4-[(dimethylamino)methyl]anilino]-2-phenylethyl] N-[2,6-di(propan-2-yl)phenyl]carbamate;hydrochloride.

Molecular Properties

Compound Name[2-[4-[(dimethylamino)methyl]anilino]-2-phenylethyl] N-[2,6-di(propan-2-yl)phenyl]carbamate;hydrochloride
PubChem CID45260278
Molecular FormulaC30H40ClN3O2
Molecular Weight510.12 g/mol
Exact Mass509.28
IUPAC Name[2-[4-[(dimethylamino)methyl]anilino]-2-phenylethyl] N-[2,6-di(propan-2-yl)phenyl]carbamate;hydrochloride
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)OCC(Nc1ccc(CN(C)C)cc1)c1ccccc1.Cl
InChIInChI=1S/C30H39N3O2.ClH/c1-21(2)26-13-10-14-27(22(3)4)29(26)32-30(34)35-20-28(24-11-8-7-9-12-24)31-25-17-15-23(16-18-25)19-33(5)6;/h7-18,21-22,28,31H,19-20H2,1-6H3,(H,32,34);1H
InChIKeyDMKDAYJMZIVADQ-UHFFFAOYSA-N
XLogP7.82
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.12
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[4-[(dimethylamino)methyl]anilino]-2-phenylethyl] N-[2,6-di(propan-2-yl)phenyl]carbamate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(dimethylamino)methyl]anilino]-2-phenylethyl] N-[2,6-di(propan-2-yl)phenyl]carbamate;hydrochloride?
The IUPAC name of [2-[4-[(dimethylamino)methyl]anilino]-2-phenylethyl] N-[2,6-di(propan-2-yl)phenyl]carbamate;hydrochloride (CID 45260278) is [2-[4-[(dimethylamino)methyl]anilino]-2-phenylethyl] N-[2,6-di(propan-2-yl)phenyl]carbamate;hydrochloride.
What is the SMILES notation for [2-[4-[(dimethylamino)methyl]anilino]-2-phenylethyl] N-[2,6-di(propan-2-yl)phenyl]carbamate;hydrochloride?
The canonical SMILES for [2-[4-[(dimethylamino)methyl]anilino]-2-phenylethyl] N-[2,6-di(propan-2-yl)phenyl]carbamate;hydrochloride is CC(C)c1cccc(C(C)C)c1NC(=O)OCC(Nc1ccc(CN(C)C)cc1)c1ccccc1.Cl.
What is the InChIKey of [2-[4-[(dimethylamino)methyl]anilino]-2-phenylethyl] N-[2,6-di(propan-2-yl)phenyl]carbamate;hydrochloride?
The InChIKey is DMKDAYJMZIVADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O2.ClH/c1-21(2)26-13-10-14-27(22(3)4)29(26)32-30(34)35-20-28(24-11-8-7-9-12-24)31-25-17-15-23(16-18-25)19-33(5)6;/h7-18,21-22,28,31H,19-20H2,1-6H3,(H,32,34);1H.
What are the key properties of [2-[4-[(dimethylamino)methyl]anilino]-2-phenylethyl] N-[2,6-di(propan-2-yl)phenyl]carbamate;hydrochloride?
[2-[4-[(dimethylamino)methyl]anilino]-2-phenylethyl] N-[2,6-di(propan-2-yl)phenyl]carbamate;hydrochloride has a molecular weight of 510.12 g/mol, XLogP of 7.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(dimethylamino)methyl]anilino]-2-phenylethyl] N-[2,6-di(propan-2-yl)phenyl]carbamate;hydrochloride is sourced from PubChem (CID 45260278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).