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

C26H42Cl2N4O — CID 118692899

IUPACN-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]propanamide
SMILESO=C(CCNCCc1ccc(Cl)c(Cl)c1)N(CCNCCCN1CCCC1)C1CCCCC1
InChIInChI=1S/C26H42Cl2N4O/c27-24-10-9-22(21-25(24)28)11-14-30-15-12-26(33)32(23-7-2-1-3-8-23)20-16-29-13-6-19-31-17-4-5-18-31/h9-10,21,23,29-30H,1-8,11-20H2
InChIKeyPXKIJHDHNLAQSA-UHFFFAOYSA-N
MW497.56 g/mol
LogP4.75
Rot. Bonds14

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

N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]propanamide (PubChem CID 118692899) has the molecular formula C26H42Cl2N4O and a molecular weight of 497.56 g/mol. Its IUPAC name is N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]propanamide
PubChem CID118692899
Molecular FormulaC26H42Cl2N4O
Molecular Weight497.56 g/mol
Exact Mass496.27
IUPAC NameN-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]propanamide
SMILESO=C(CCNCCc1ccc(Cl)c(Cl)c1)N(CCNCCCN1CCCC1)C1CCCCC1
InChIInChI=1S/C26H42Cl2N4O/c27-24-10-9-22(21-25(24)28)11-14-30-15-12-26(33)32(23-7-2-1-3-8-23)20-16-29-13-6-19-31-17-4-5-18-31/h9-10,21,23,29-30H,1-8,11-20H2
InChIKeyPXKIJHDHNLAQSA-UHFFFAOYSA-N
XLogP4.75
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 54.75
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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Related Compounds

N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-[[3-(2,2-dimethylpropyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]amino]ethyl]propanamide
CID 137006890
3-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 87354350
N-[2-(3,4-dimethylphenyl)ethyl]-4-piperidin-1-ylbutan-1-amine
CID 173324718
1-[2-(3,4-dichlorophenyl)ethyl]-4-(2-pyrrolidin-1-ylethyl)piperazine
CID 558444
N-[3-(azepan-1-yl)propyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 99951347
N-(2-bromoethyl)-N-cyclohexyl-2-(3,4-dichlorophenyl)acetamide
CID 80652853
2-amino-N-[2-(3,4-dichlorophenyl)ethyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 10337537
N-[(3,4-dichlorophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 5039009
3-[2-(4-chlorophenyl)ethylamino]-N-cyclohexyl-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide
CID 24959989
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl-cyclohexylcarbamothioic S-acid
CID 57060411
(3S)-1-[4-(3,4-dichlorophenyl)butyl]piperidine-3-carboxamide
CID 99785633
4-(3,4-dichlorophenyl)-N-[2-(4-methylpiperidin-1-yl)ethyl]butanamide
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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]propanamide?
The IUPAC name of N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]propanamide (CID 118692899) is N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]propanamide.
What is the SMILES notation for N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]propanamide?
The canonical SMILES for N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]propanamide is O=C(CCNCCc1ccc(Cl)c(Cl)c1)N(CCNCCCN1CCCC1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]propanamide?
The InChIKey is PXKIJHDHNLAQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42Cl2N4O/c27-24-10-9-22(21-25(24)28)11-14-30-15-12-26(33)32(23-7-2-1-3-8-23)20-16-29-13-6-19-31-17-4-5-18-31/h9-10,21,23,29-30H,1-8,11-20H2.
What are the key properties of N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]propanamide?
N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]propanamide has a molecular weight of 497.56 g/mol, XLogP of 4.75, 14 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-(3-pyrrolidin-1-ylpropylamino)ethyl]propanamide is sourced from PubChem (CID 118692899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).