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

C26H37N7O2 — CID 11443001

IUPAC(2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide
SMILESCc1ccccc1-c1cc(C2CCN(C(=O)CNC(=O)[C@H](N=C(N)N)C3CCCCC3)CC2)[nH]n1
InChIInChI=1S/C26H37N7O2/c1-17-7-5-6-10-20(17)22-15-21(31-32-22)18-11-13-33(14-12-18)23(34)16-29-25(35)24(30-26(27)28)19-8-3-2-4-9-19/h5-7,10,15,18-19,24H,2-4,8-9,11-14,16H2,1H3,(H,29,35)(H,31,32)(H4,27,28,30)/t24-/m1/s1
InChIKeyWOHFHFBHDZCIKD-XMMPIXPASA-N
MW479.63 g/mol
LogP2.43
Rot. Bonds7

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

(2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide (PubChem CID 11443001) has the molecular formula C26H37N7O2 and a molecular weight of 479.63 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide
PubChem CID11443001
Molecular FormulaC26H37N7O2
Molecular Weight479.63 g/mol
Exact Mass479.30
IUPAC Name(2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide
SMILESCc1ccccc1-c1cc(C2CCN(C(=O)CNC(=O)[C@H](N=C(N)N)C3CCCCC3)CC2)[nH]n1
InChIInChI=1S/C26H37N7O2/c1-17-7-5-6-10-20(17)22-15-21(31-32-22)18-11-13-33(14-12-18)23(34)16-29-25(35)24(30-26(27)28)19-8-3-2-4-9-19/h5-7,10,15,18-19,24H,2-4,8-9,11-14,16H2,1H3,(H,29,35)(H,31,32)(H4,27,28,30)/t24-/m1/s1
InChIKeyWOHFHFBHDZCIKD-XMMPIXPASA-N
XLogP2.43
TPSA142.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 52.43
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-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide?
The IUPAC name of (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide (CID 11443001) is (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2-methylphenyl)-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-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide?
The canonical SMILES for (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide is Cc1ccccc1-c1cc(C2CCN(C(=O)CNC(=O)[C@H](N=C(N)N)C3CCCCC3)CC2)[nH]n1.
What is the InChIKey of (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide?
The InChIKey is WOHFHFBHDZCIKD-XMMPIXPASA-N. The full InChI is InChI=1S/C26H37N7O2/c1-17-7-5-6-10-20(17)22-15-21(31-32-22)18-11-13-33(14-12-18)23(34)16-29-25(35)24(30-26(27)28)19-8-3-2-4-9-19/h5-7,10,15,18-19,24H,2-4,8-9,11-14,16H2,1H3,(H,29,35)(H,31,32)(H4,27,28,30)/t24-/m1/s1.
What are the key properties of (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide?
(2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide has a molecular weight of 479.63 g/mol, XLogP of 2.43, 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-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 11443001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).