2-(2-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride

C24H34Cl3N5O2 — CID 140561304

IUPAC2-(2-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride
SMILESCC(C)NCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1ccccc1Cl.Cl.Cl
InChIInChI=1S/C24H32ClN5O2.2ClH/c1-18(2)26-12-13-27-23(31)16-29(22-11-7-6-10-21(22)25)17-24(32)28(3)30-14-19-8-4-5-9-20(19)15-30;;/h4-11,18,26H,12-17H2,1-3H3,(H,27,31);2*1H
InChIKeyGANPNWZSQYMNAR-UHFFFAOYSA-N
MW530.93 g/mol
LogP3.49
Rot. Bonds10

About 2-(2-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride

2-(2-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride (PubChem CID 140561304) has the molecular formula C24H34Cl3N5O2 and a molecular weight of 530.93 g/mol. Its IUPAC name is 2-(2-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-(2-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride
PubChem CID140561304
Molecular FormulaC24H34Cl3N5O2
Molecular Weight530.93 g/mol
Exact Mass529.18
IUPAC Name2-(2-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride
SMILESCC(C)NCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1ccccc1Cl.Cl.Cl
InChIInChI=1S/C24H32ClN5O2.2ClH/c1-18(2)26-12-13-27-23(31)16-29(22-11-7-6-10-21(22)25)17-24(32)28(3)30-14-19-8-4-5-9-20(19)15-30;;/h4-11,18,26H,12-17H2,1-3H3,(H,27,31);2*1H
InChIKeyGANPNWZSQYMNAR-UHFFFAOYSA-N
XLogP3.49
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.93
LogP ≤ 53.49
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-(2-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?
The IUPAC name of 2-(2-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride (CID 140561304) is 2-(2-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride.
What is the SMILES notation for 2-(2-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?
The canonical SMILES for 2-(2-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride is CC(C)NCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1ccccc1Cl.Cl.Cl.
What is the InChIKey of 2-(2-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?
The InChIKey is GANPNWZSQYMNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN5O2.2ClH/c1-18(2)26-12-13-27-23(31)16-29(22-11-7-6-10-21(22)25)17-24(32)28(3)30-14-19-8-4-5-9-20(19)15-30;;/h4-11,18,26H,12-17H2,1-3H3,(H,27,31);2*1H.
What are the key properties of 2-(2-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?
2-(2-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride has a molecular weight of 530.93 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]anilino)-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride is sourced from PubChem (CID 140561304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).