N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]propanamide

C25H40Cl2N4O — CID 118692924

IUPACN-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]propanamide
SMILESO=C(CCNCCc1ccc(Cl)c(Cl)c1)N(CCNCCN1CCCC1)C1CCCCC1
InChIInChI=1S/C25H40Cl2N4O/c26-23-9-8-21(20-24(23)27)10-12-28-13-11-25(32)31(22-6-2-1-3-7-22)19-15-29-14-18-30-16-4-5-17-30/h8-9,20,22,28-29H,1-7,10-19H2
InChIKeyMBTWVSILYQXYMM-UHFFFAOYSA-N
MW483.53 g/mol
LogP4.36
Rot. Bonds13

About N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]propanamide

N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]propanamide (PubChem CID 118692924) has the molecular formula C25H40Cl2N4O and a molecular weight of 483.53 g/mol. Its IUPAC name is N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]propanamide
PubChem CID118692924
Molecular FormulaC25H40Cl2N4O
Molecular Weight483.53 g/mol
Exact Mass482.26
IUPAC NameN-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]propanamide
SMILESO=C(CCNCCc1ccc(Cl)c(Cl)c1)N(CCNCCN1CCCC1)C1CCCCC1
InChIInChI=1S/C25H40Cl2N4O/c26-23-9-8-21(20-24(23)27)10-12-28-13-11-25(32)31(22-6-2-1-3-7-22)19-15-29-14-18-30-16-4-5-17-30/h8-9,20,22,28-29H,1-7,10-19H2
InChIKeyMBTWVSILYQXYMM-UHFFFAOYSA-N
XLogP4.36
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 54.36
H-Bond Donors ≤ 52
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 N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]propanamide?
The IUPAC name of N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]propanamide (CID 118692924) is N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]propanamide.
What is the SMILES notation for N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]propanamide?
The canonical SMILES for N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]propanamide is O=C(CCNCCc1ccc(Cl)c(Cl)c1)N(CCNCCN1CCCC1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]propanamide?
The InChIKey is MBTWVSILYQXYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40Cl2N4O/c26-23-9-8-21(20-24(23)27)10-12-28-13-11-25(32)31(22-6-2-1-3-7-22)19-15-29-14-18-30-16-4-5-17-30/h8-9,20,22,28-29H,1-7,10-19H2.
What are the key properties of N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]propanamide?
N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]propanamide has a molecular weight of 483.53 g/mol, XLogP of 4.36, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]propanamide is sourced from PubChem (CID 118692924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).