(2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide

C24H33Cl2N7O2 — CID 11103340

IUPAC(2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide
SMILESCC(C)C[C@@H](N=C(N)N)C(=O)NCC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)nn2C)CC1
InChIInChI=1S/C24H33Cl2N7O2/c1-14(2)11-19(30-24(27)28)23(35)29-13-21(34)33-9-7-15(8-10-33)20-12-18(31-32(20)3)16-5-4-6-17(25)22(16)26/h4-6,12,14-15,19H,7-11,13H2,1-3H3,(H,29,35)(H4,27,28,30)/t19-/m1/s1
InChIKeyDHPJTUMPCJVGTJ-LJQANCHMSA-N
MW522.48 g/mol
LogP2.90
Rot. Bonds8

About (2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide

(2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide (PubChem CID 11103340) has the molecular formula C24H33Cl2N7O2 and a molecular weight of 522.48 g/mol. Its IUPAC name is (2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide
PubChem CID11103340
Molecular FormulaC24H33Cl2N7O2
Molecular Weight522.48 g/mol
Exact Mass521.21
IUPAC Name(2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide
SMILESCC(C)C[C@@H](N=C(N)N)C(=O)NCC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)nn2C)CC1
InChIInChI=1S/C24H33Cl2N7O2/c1-14(2)11-19(30-24(27)28)23(35)29-13-21(34)33-9-7-15(8-10-33)20-12-18(31-32(20)3)16-5-4-6-17(25)22(16)26/h4-6,12,14-15,19H,7-11,13H2,1-3H3,(H,29,35)(H4,27,28,30)/t19-/m1/s1
InChIKeyDHPJTUMPCJVGTJ-LJQANCHMSA-N
XLogP2.90
TPSA131.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide?
The IUPAC name of (2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide (CID 11103340) is (2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide?
The canonical SMILES for (2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide is CC(C)C[C@@H](N=C(N)N)C(=O)NCC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)nn2C)CC1.
What is the InChIKey of (2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide?
The InChIKey is DHPJTUMPCJVGTJ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H33Cl2N7O2/c1-14(2)11-19(30-24(27)28)23(35)29-13-21(34)33-9-7-15(8-10-33)20-12-18(31-32(20)3)16-5-4-6-17(25)22(16)26/h4-6,12,14-15,19H,7-11,13H2,1-3H3,(H,29,35)(H4,27,28,30)/t19-/m1/s1.
What are the key properties of (2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide?
(2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide has a molecular weight of 522.48 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide is sourced from PubChem (CID 11103340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).