(2R)-2-[[amino-[[2-(4-chlorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide

C22H33ClN4O2 — CID 90285848

IUPAC(2R)-2-[[amino-[[2-(4-chlorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@@H](CC1CCCCC1)/N=C(\N)NC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C22H33ClN4O2/c1-15(2)14-25-21(29)19(12-16-6-4-3-5-7-16)26-22(24)27-20(28)13-17-8-10-18(23)11-9-17/h8-11,15-16,19H,3-7,12-14H2,1-2H3,(H,25,29)(H3,24,26,27,28)/t19-/m1/s1
InChIKeyYNCDKNZYTLINCH-LJQANCHMSA-N
MW420.99 g/mol
LogP3.42
Rot. Bonds8

About (2R)-2-[[amino-[[2-(4-chlorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide

(2R)-2-[[amino-[[2-(4-chlorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide (PubChem CID 90285848) has the molecular formula C22H33ClN4O2 and a molecular weight of 420.99 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(4-chlorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(4-chlorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide
PubChem CID90285848
Molecular FormulaC22H33ClN4O2
Molecular Weight420.99 g/mol
Exact Mass420.23
IUPAC Name(2R)-2-[[amino-[[2-(4-chlorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@@H](CC1CCCCC1)/N=C(\N)NC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C22H33ClN4O2/c1-15(2)14-25-21(29)19(12-16-6-4-3-5-7-16)26-22(24)27-20(28)13-17-8-10-18(23)11-9-17/h8-11,15-16,19H,3-7,12-14H2,1-2H3,(H,25,29)(H3,24,26,27,28)/t19-/m1/s1
InChIKeyYNCDKNZYTLINCH-LJQANCHMSA-N
XLogP3.42
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.99
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[amino-[[2-(4-chlorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(4-chlorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide (CID 90285848) is (2R)-2-[[amino-[[2-(4-chlorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(4-chlorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(4-chlorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)[C@@H](CC1CCCCC1)/N=C(\N)NC(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[[amino-[[2-(4-chlorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide?
The InChIKey is YNCDKNZYTLINCH-LJQANCHMSA-N. The full InChI is InChI=1S/C22H33ClN4O2/c1-15(2)14-25-21(29)19(12-16-6-4-3-5-7-16)26-22(24)27-20(28)13-17-8-10-18(23)11-9-17/h8-11,15-16,19H,3-7,12-14H2,1-2H3,(H,25,29)(H3,24,26,27,28)/t19-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(4-chlorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide?
(2R)-2-[[amino-[[2-(4-chlorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide has a molecular weight of 420.99 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[amino-[[2-(4-chlorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 90285848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).