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

C25H33Cl2N7O2 — CID 11156875

IUPAC(2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide
SMILESNC(N)=N[C@@H](C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)CC1)C1CCCCC1
InChIInChI=1S/C25H33Cl2N7O2/c26-17-6-7-18(19(27)12-17)21-13-20(32-33-21)15-8-10-34(11-9-15)22(35)14-30-24(36)23(31-25(28)29)16-4-2-1-3-5-16/h6-7,12-13,15-16,23H,1-5,8-11,14H2,(H,30,36)(H,32,33)(H4,28,29,31)/t23-/m1/s1
InChIKeyCRBHPAAKAZMYPT-HSZRJFAPSA-N
MW534.49 g/mol
LogP3.43
Rot. Bonds7

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

(2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide (PubChem CID 11156875) has the molecular formula C25H33Cl2N7O2 and a molecular weight of 534.49 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide
PubChem CID11156875
Molecular FormulaC25H33Cl2N7O2
Molecular Weight534.49 g/mol
Exact Mass533.21
IUPAC Name(2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide
SMILESNC(N)=N[C@@H](C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)CC1)C1CCCCC1
InChIInChI=1S/C25H33Cl2N7O2/c26-17-6-7-18(19(27)12-17)21-13-20(32-33-21)15-8-10-34(11-9-15)22(35)14-30-24(36)23(31-25(28)29)16-4-2-1-3-5-16/h6-7,12-13,15-16,23H,1-5,8-11,14H2,(H,30,36)(H,32,33)(H4,28,29,31)/t23-/m1/s1
InChIKeyCRBHPAAKAZMYPT-HSZRJFAPSA-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 (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide?
The IUPAC name of (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide (CID 11156875) is (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide?
The canonical SMILES for (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide is NC(N)=N[C@@H](C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)CC1)C1CCCCC1.
What is the InChIKey of (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide?
The InChIKey is CRBHPAAKAZMYPT-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H33Cl2N7O2/c26-17-6-7-18(19(27)12-17)21-13-20(32-33-21)15-8-10-34(11-9-15)22(35)14-30-24(36)23(31-25(28)29)16-4-2-1-3-5-16/h6-7,12-13,15-16,23H,1-5,8-11,14H2,(H,30,36)(H,32,33)(H4,28,29,31)/t23-/m1/s1.
What are the key properties of (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide?
(2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,4-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 (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 11156875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).