1-(2,4-dichlorophenyl)-N-[(2S)-3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide

C23H25Cl4N3O2 — CID 70865944

IUPAC1-(2,4-dichlorophenyl)-N-[(2S)-3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
SMILESCN(C)CCNC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)C1(c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C23H25Cl4N3O2/c1-30(2)10-9-28-21(31)20(12-14-3-6-17(25)19(27)11-14)29-22(32)23(7-8-23)16-5-4-15(24)13-18(16)26/h3-6,11,13,20H,7-10,12H2,1-2H3,(H,28,31)(H,29,32)/t20-/m0/s1
InChIKeyDTPUFLIEKSCFAG-FQEVSTJZSA-N
MW517.28 g/mol
LogP4.74
Rot. Bonds9

About 1-(2,4-dichlorophenyl)-N-[(2S)-3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide

1-(2,4-dichlorophenyl)-N-[(2S)-3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide (PubChem CID 70865944) has the molecular formula C23H25Cl4N3O2 and a molecular weight of 517.28 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-[(2S)-3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-N-[(2S)-3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
PubChem CID70865944
Molecular FormulaC23H25Cl4N3O2
Molecular Weight517.28 g/mol
Exact Mass515.07
IUPAC Name1-(2,4-dichlorophenyl)-N-[(2S)-3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
SMILESCN(C)CCNC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)C1(c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C23H25Cl4N3O2/c1-30(2)10-9-28-21(31)20(12-14-3-6-17(25)19(27)11-14)29-22(32)23(7-8-23)16-5-4-15(24)13-18(16)26/h3-6,11,13,20H,7-10,12H2,1-2H3,(H,28,31)(H,29,32)/t20-/m0/s1
InChIKeyDTPUFLIEKSCFAG-FQEVSTJZSA-N
XLogP4.74
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.28
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-N-[(2S)-3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-N-[(2S)-3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide (CID 70865944) is 1-(2,4-dichlorophenyl)-N-[(2S)-3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-N-[(2S)-3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-N-[(2S)-3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide is CN(C)CCNC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)C1(c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-N-[(2S)-3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide?
The InChIKey is DTPUFLIEKSCFAG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25Cl4N3O2/c1-30(2)10-9-28-21(31)20(12-14-3-6-17(25)19(27)11-14)29-22(32)23(7-8-23)16-5-4-15(24)13-18(16)26/h3-6,11,13,20H,7-10,12H2,1-2H3,(H,28,31)(H,29,32)/t20-/m0/s1.
What are the key properties of 1-(2,4-dichlorophenyl)-N-[(2S)-3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide?
1-(2,4-dichlorophenyl)-N-[(2S)-3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide has a molecular weight of 517.28 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-N-[(2S)-3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 70865944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).