N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-3-(3,4-dichlorobenzoyl)imidazolidine-2-carboxamide

C25H27Cl3N4O4 — CID 23990040

IUPACN-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-3-(3,4-dichlorobenzoyl)imidazolidine-2-carboxamide
SMILESNC1CCC(NC(=O)C2N(C(=O)COc3ccc(Cl)cc3)CCN2C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C25H27Cl3N4O4/c26-16-2-8-19(9-3-16)36-14-22(33)31-11-12-32(25(35)15-1-10-20(27)21(28)13-15)24(31)23(34)30-18-6-4-17(29)5-7-18/h1-3,8-10,13,17-18,24H,4-7,11-12,14,29H2,(H,30,34)
InChIKeyNLERNPFUCFRAKI-UHFFFAOYSA-N
MW553.87 g/mol
LogP3.72
Rot. Bonds6

About N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-3-(3,4-dichlorobenzoyl)imidazolidine-2-carboxamide

N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-3-(3,4-dichlorobenzoyl)imidazolidine-2-carboxamide (PubChem CID 23990040) has the molecular formula C25H27Cl3N4O4 and a molecular weight of 553.87 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-3-(3,4-dichlorobenzoyl)imidazolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-3-(3,4-dichlorobenzoyl)imidazolidine-2-carboxamide
PubChem CID23990040
Molecular FormulaC25H27Cl3N4O4
Molecular Weight553.87 g/mol
Exact Mass552.11
IUPAC NameN-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-3-(3,4-dichlorobenzoyl)imidazolidine-2-carboxamide
SMILESNC1CCC(NC(=O)C2N(C(=O)COc3ccc(Cl)cc3)CCN2C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C25H27Cl3N4O4/c26-16-2-8-19(9-3-16)36-14-22(33)31-11-12-32(25(35)15-1-10-20(27)21(28)13-15)24(31)23(34)30-18-6-4-17(29)5-7-18/h1-3,8-10,13,17-18,24H,4-7,11-12,14,29H2,(H,30,34)
InChIKeyNLERNPFUCFRAKI-UHFFFAOYSA-N
XLogP3.72
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.87
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-3-(3,4-dichlorobenzoyl)imidazolidine-2-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-3-(3,4-dichlorobenzoyl)imidazolidine-2-carboxamide (CID 23990040) is N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-3-(3,4-dichlorobenzoyl)imidazolidine-2-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-3-(3,4-dichlorobenzoyl)imidazolidine-2-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-3-(3,4-dichlorobenzoyl)imidazolidine-2-carboxamide is NC1CCC(NC(=O)C2N(C(=O)COc3ccc(Cl)cc3)CCN2C(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-3-(3,4-dichlorobenzoyl)imidazolidine-2-carboxamide?
The InChIKey is NLERNPFUCFRAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl3N4O4/c26-16-2-8-19(9-3-16)36-14-22(33)31-11-12-32(25(35)15-1-10-20(27)21(28)13-15)24(31)23(34)30-18-6-4-17(29)5-7-18/h1-3,8-10,13,17-18,24H,4-7,11-12,14,29H2,(H,30,34).
What are the key properties of N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-3-(3,4-dichlorobenzoyl)imidazolidine-2-carboxamide?
N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-3-(3,4-dichlorobenzoyl)imidazolidine-2-carboxamide has a molecular weight of 553.87 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-3-(3,4-dichlorobenzoyl)imidazolidine-2-carboxamide is sourced from PubChem (CID 23990040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).