2-(5-cyano-2-methyl-N-[2-[methyl-(4-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride

C28H38ClN5O2 — CID 140561426

IUPAC2-(5-cyano-2-methyl-N-[2-[methyl-(4-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride
SMILESCc1ccc(C#N)cc1N(CC(=O)NCCNC(C)C)CC(=O)N(C)C1Cc2cccc(C)c2C1.Cl
InChIInChI=1S/C28H37N5O2.ClH/c1-19(2)30-11-12-31-27(34)17-33(26-13-22(16-29)10-9-21(26)4)18-28(35)32(5)24-14-23-8-6-7-20(3)25(23)15-24;/h6-10,13,19,24,30H,11-12,14-15,17-18H2,1-5H3,(H,31,34);1H
InChIKeyBUSZJJSPZCRCEK-UHFFFAOYSA-N
MW512.10 g/mol
LogP3.14
Rot. Bonds10

About 2-(5-cyano-2-methyl-N-[2-[methyl-(4-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride

2-(5-cyano-2-methyl-N-[2-[methyl-(4-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride (PubChem CID 140561426) has the molecular formula C28H38ClN5O2 and a molecular weight of 512.10 g/mol. Its IUPAC name is 2-(5-cyano-2-methyl-N-[2-[methyl-(4-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(5-cyano-2-methyl-N-[2-[methyl-(4-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride
PubChem CID140561426
Molecular FormulaC28H38ClN5O2
Molecular Weight512.10 g/mol
Exact Mass511.27
IUPAC Name2-(5-cyano-2-methyl-N-[2-[methyl-(4-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride
SMILESCc1ccc(C#N)cc1N(CC(=O)NCCNC(C)C)CC(=O)N(C)C1Cc2cccc(C)c2C1.Cl
InChIInChI=1S/C28H37N5O2.ClH/c1-19(2)30-11-12-31-27(34)17-33(26-13-22(16-29)10-9-21(26)4)18-28(35)32(5)24-14-23-8-6-7-20(3)25(23)15-24;/h6-10,13,19,24,30H,11-12,14-15,17-18H2,1-5H3,(H,31,34);1H
InChIKeyBUSZJJSPZCRCEK-UHFFFAOYSA-N
XLogP3.14
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.10
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-2-methyl-N-[2-[methyl-(4-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride?
The IUPAC name of 2-(5-cyano-2-methyl-N-[2-[methyl-(4-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride (CID 140561426) is 2-(5-cyano-2-methyl-N-[2-[methyl-(4-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride.
What is the SMILES notation for 2-(5-cyano-2-methyl-N-[2-[methyl-(4-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride?
The canonical SMILES for 2-(5-cyano-2-methyl-N-[2-[methyl-(4-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride is Cc1ccc(C#N)cc1N(CC(=O)NCCNC(C)C)CC(=O)N(C)C1Cc2cccc(C)c2C1.Cl.
What is the InChIKey of 2-(5-cyano-2-methyl-N-[2-[methyl-(4-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride?
The InChIKey is BUSZJJSPZCRCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2.ClH/c1-19(2)30-11-12-31-27(34)17-33(26-13-22(16-29)10-9-21(26)4)18-28(35)32(5)24-14-23-8-6-7-20(3)25(23)15-24;/h6-10,13,19,24,30H,11-12,14-15,17-18H2,1-5H3,(H,31,34);1H.
What are the key properties of 2-(5-cyano-2-methyl-N-[2-[methyl-(4-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride?
2-(5-cyano-2-methyl-N-[2-[methyl-(4-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride has a molecular weight of 512.10 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-2-methyl-N-[2-[methyl-(4-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;hydrochloride is sourced from PubChem (CID 140561426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).