benzene-1,3-dicarbonyl chloride;cyclohexanamine;1-N,3-N-dicyclohexylbenzene-1,3-dicarboxamide

C34H45Cl2N3O4 — CID 157227536

IUPACbenzene-1,3-dicarbonyl chloride;cyclohexanamine;1-N,3-N-dicyclohexylbenzene-1,3-dicarboxamide
SMILESNC1CCCCC1.O=C(Cl)c1cccc(C(=O)Cl)c1.O=C(NC1CCCCC1)c1cccc(C(=O)NC2CCCCC2)c1
InChIInChI=1S/C20H28N2O2.C8H4Cl2O2.C6H13N/c23-19(21-17-10-3-1-4-11-17)15-8-7-9-16(14-15)20(24)22-18-12-5-2-6-13-18;9-7(11)5-2-1-3-6(4-5)8(10)12;7-6-4-2-1-3-5-6/h7-9,14,17-18H,1-6,10-13H2,(H,21,23)(H,22,24);1-4H;6H,1-5,7H2
InChIKeyATSCENCYBHPKAD-UHFFFAOYSA-N
MW630.66 g/mol
LogP7.53
Rot. Bonds6

About benzene-1,3-dicarbonyl chloride;cyclohexanamine;1-N,3-N-dicyclohexylbenzene-1,3-dicarboxamide

benzene-1,3-dicarbonyl chloride;cyclohexanamine;1-N,3-N-dicyclohexylbenzene-1,3-dicarboxamide (PubChem CID 157227536) has the molecular formula C34H45Cl2N3O4 and a molecular weight of 630.66 g/mol. Its IUPAC name is benzene-1,3-dicarbonyl chloride;cyclohexanamine;1-N,3-N-dicyclohexylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Namebenzene-1,3-dicarbonyl chloride;cyclohexanamine;1-N,3-N-dicyclohexylbenzene-1,3-dicarboxamide
PubChem CID157227536
Molecular FormulaC34H45Cl2N3O4
Molecular Weight630.66 g/mol
Exact Mass629.28
IUPAC Namebenzene-1,3-dicarbonyl chloride;cyclohexanamine;1-N,3-N-dicyclohexylbenzene-1,3-dicarboxamide
SMILESNC1CCCCC1.O=C(Cl)c1cccc(C(=O)Cl)c1.O=C(NC1CCCCC1)c1cccc(C(=O)NC2CCCCC2)c1
InChIInChI=1S/C20H28N2O2.C8H4Cl2O2.C6H13N/c23-19(21-17-10-3-1-4-11-17)15-8-7-9-16(14-15)20(24)22-18-12-5-2-6-13-18;9-7(11)5-2-1-3-6(4-5)8(10)12;7-6-4-2-1-3-5-6/h7-9,14,17-18H,1-6,10-13H2,(H,21,23)(H,22,24);1-4H;6H,1-5,7H2
InChIKeyATSCENCYBHPKAD-UHFFFAOYSA-N
XLogP7.53
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.66
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-carbamothioyl-N-cyclopentylbenzamide
CID 24691849
1-N-cyclohexyl-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 109050479
N-(4-aminocyclohexyl)-3-chlorobenzamide
CID 62313478
N-cyclooctyl-3-methylbenzamide
CID 966011
3-N-tert-butyl-1-N-cycloheptylbenzene-1,3-dicarboxamide
CID 109055977
1-N-(4-chlorophenyl)-3-N-cycloheptylbenzene-1,3-dicarboxamide
CID 109056113
N-cycloheptyl-3-(pyrrolidine-1-carbonyl)benzamide
CID 109051684
N-(4-aminocyclohexyl)-3-fluorobenzamide
CID 43653117
N-cyclohexyl-3-(hydroxymethyl)benzamide
CID 91471935
3-(2-aminoethyl)-N-cyclohexylbenzamide
CID 62591538
[3-(cyclopentylcarbamoyl)phenyl]borinic acid
CID 142459248
N-[(1S,3R)-3-aminocyclohexyl]benzamide
CID 70821895

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarbonyl chloride;cyclohexanamine;1-N,3-N-dicyclohexylbenzene-1,3-dicarboxamide?
The IUPAC name of benzene-1,3-dicarbonyl chloride;cyclohexanamine;1-N,3-N-dicyclohexylbenzene-1,3-dicarboxamide (CID 157227536) is benzene-1,3-dicarbonyl chloride;cyclohexanamine;1-N,3-N-dicyclohexylbenzene-1,3-dicarboxamide.
What is the SMILES notation for benzene-1,3-dicarbonyl chloride;cyclohexanamine;1-N,3-N-dicyclohexylbenzene-1,3-dicarboxamide?
The canonical SMILES for benzene-1,3-dicarbonyl chloride;cyclohexanamine;1-N,3-N-dicyclohexylbenzene-1,3-dicarboxamide is NC1CCCCC1.O=C(Cl)c1cccc(C(=O)Cl)c1.O=C(NC1CCCCC1)c1cccc(C(=O)NC2CCCCC2)c1.
What is the InChIKey of benzene-1,3-dicarbonyl chloride;cyclohexanamine;1-N,3-N-dicyclohexylbenzene-1,3-dicarboxamide?
The InChIKey is ATSCENCYBHPKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2.C8H4Cl2O2.C6H13N/c23-19(21-17-10-3-1-4-11-17)15-8-7-9-16(14-15)20(24)22-18-12-5-2-6-13-18;9-7(11)5-2-1-3-6(4-5)8(10)12;7-6-4-2-1-3-5-6/h7-9,14,17-18H,1-6,10-13H2,(H,21,23)(H,22,24);1-4H;6H,1-5,7H2.
What are the key properties of benzene-1,3-dicarbonyl chloride;cyclohexanamine;1-N,3-N-dicyclohexylbenzene-1,3-dicarboxamide?
benzene-1,3-dicarbonyl chloride;cyclohexanamine;1-N,3-N-dicyclohexylbenzene-1,3-dicarboxamide has a molecular weight of 630.66 g/mol, XLogP of 7.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarbonyl chloride;cyclohexanamine;1-N,3-N-dicyclohexylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 157227536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).