2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide

C31H35Cl2N5O — CID 46941025

IUPAC2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
SMILESCN(C)c1ccc(-c2ccc(C(CN3CCCC3)N(C)C(=O)CN(CC#N)c3ccc(Cl)c(Cl)c3)cc2)cc1
InChIInChI=1S/C31H35Cl2N5O/c1-35(2)26-12-10-24(11-13-26)23-6-8-25(9-7-23)30(21-37-17-4-5-18-37)36(3)31(39)22-38(19-16-34)27-14-15-28(32)29(33)20-27/h6-15,20,30H,4-5,17-19,21-22H2,1-3H3
InChIKeyBUDLBRGYRQTHAP-UHFFFAOYSA-N
MW564.56 g/mol
LogP6.35
Rot. Bonds10

About 2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide

2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide (PubChem CID 46941025) has the molecular formula C31H35Cl2N5O and a molecular weight of 564.56 g/mol. Its IUPAC name is 2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
PubChem CID46941025
Molecular FormulaC31H35Cl2N5O
Molecular Weight564.56 g/mol
Exact Mass563.22
IUPAC Name2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
SMILESCN(C)c1ccc(-c2ccc(C(CN3CCCC3)N(C)C(=O)CN(CC#N)c3ccc(Cl)c(Cl)c3)cc2)cc1
InChIInChI=1S/C31H35Cl2N5O/c1-35(2)26-12-10-24(11-13-26)23-6-8-25(9-7-23)30(21-37-17-4-5-18-37)36(3)31(39)22-38(19-16-34)27-14-15-28(32)29(33)20-27/h6-15,20,30H,4-5,17-19,21-22H2,1-3H3
InChIKeyBUDLBRGYRQTHAP-UHFFFAOYSA-N
XLogP6.35
TPSA53.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.56
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
The IUPAC name of 2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide (CID 46941025) is 2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide.
What is the SMILES notation for 2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
The canonical SMILES for 2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide is CN(C)c1ccc(-c2ccc(C(CN3CCCC3)N(C)C(=O)CN(CC#N)c3ccc(Cl)c(Cl)c3)cc2)cc1.
What is the InChIKey of 2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
The InChIKey is BUDLBRGYRQTHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2N5O/c1-35(2)26-12-10-24(11-13-26)23-6-8-25(9-7-23)30(21-37-17-4-5-18-37)36(3)31(39)22-38(19-16-34)27-14-15-28(32)29(33)20-27/h6-15,20,30H,4-5,17-19,21-22H2,1-3H3.
What are the key properties of 2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide has a molecular weight of 564.56 g/mol, XLogP of 6.35, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide is sourced from PubChem (CID 46941025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).