2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide

C25H33Cl2N7O2 — CID 23530924

IUPAC2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide
SMILESNC(N)=NC(C(=O)NCC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)n[nH]2)CC1)C1CCCCC1
InChIInChI=1S/C25H33Cl2N7O2/c26-18-8-4-7-17(22(18)27)20-13-19(32-33-20)15-9-11-34(12-10-15)21(35)14-30-24(36)23(31-25(28)29)16-5-2-1-3-6-16/h4,7-8,13,15-16,23H,1-3,5-6,9-12,14H2,(H,30,36)(H,32,33)(H4,28,29,31)
InChIKeySSSXBBASYYVGCI-UHFFFAOYSA-N
MW534.49 g/mol
LogP3.43
Rot. Bonds7

About 2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide

2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide (PubChem CID 23530924) has the molecular formula C25H33Cl2N7O2 and a molecular weight of 534.49 g/mol. Its IUPAC name is 2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide
PubChem CID23530924
Molecular FormulaC25H33Cl2N7O2
Molecular Weight534.49 g/mol
Exact Mass533.21
IUPAC Name2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide
SMILESNC(N)=NC(C(=O)NCC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)n[nH]2)CC1)C1CCCCC1
InChIInChI=1S/C25H33Cl2N7O2/c26-18-8-4-7-17(22(18)27)20-13-19(32-33-20)15-9-11-34(12-10-15)21(35)14-30-24(36)23(31-25(28)29)16-5-2-1-3-6-16/h4,7-8,13,15-16,23H,1-3,5-6,9-12,14H2,(H,30,36)(H,32,33)(H4,28,29,31)
InChIKeySSSXBBASYYVGCI-UHFFFAOYSA-N
XLogP3.43
TPSA142.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.49
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide?
The IUPAC name of 2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide (CID 23530924) is 2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for 2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide?
The canonical SMILES for 2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide is NC(N)=NC(C(=O)NCC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)n[nH]2)CC1)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide?
The InChIKey is SSSXBBASYYVGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N7O2/c26-18-8-4-7-17(22(18)27)20-13-19(32-33-20)15-9-11-34(12-10-15)21(35)14-30-24(36)23(31-25(28)29)16-5-2-1-3-6-16/h4,7-8,13,15-16,23H,1-3,5-6,9-12,14H2,(H,30,36)(H,32,33)(H4,28,29,31).
What are the key properties of 2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide?
2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide has a molecular weight of 534.49 g/mol, XLogP of 3.43, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 23530924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).