methyl 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-5-nitrobenzoate

C19H20ClN3O5 — CID 46654579

IUPACmethyl 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NCC(c2ccccc2Cl)N(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H20ClN3O5/c1-22(2)17(15-6-4-5-7-16(15)20)11-21-18(24)12-8-13(19(25)28-3)10-14(9-12)23(26)27/h4-10,17H,11H2,1-3H3,(H,21,24)
InChIKeySLLHYHPDPIPLSI-UHFFFAOYSA-N
MW405.84 g/mol
LogP3.07
Rot. Bonds7

About methyl 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-5-nitrobenzoate

methyl 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-5-nitrobenzoate (PubChem CID 46654579) has the molecular formula C19H20ClN3O5 and a molecular weight of 405.84 g/mol. Its IUPAC name is methyl 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-5-nitrobenzoate
PubChem CID46654579
Molecular FormulaC19H20ClN3O5
Molecular Weight405.84 g/mol
Exact Mass405.11
IUPAC Namemethyl 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NCC(c2ccccc2Cl)N(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H20ClN3O5/c1-22(2)17(15-6-4-5-7-16(15)20)11-21-18(24)12-8-13(19(25)28-3)10-14(9-12)23(26)27/h4-10,17H,11H2,1-3H3,(H,21,24)
InChIKeySLLHYHPDPIPLSI-UHFFFAOYSA-N
XLogP3.07
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 46521821
N-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methoxy-5-nitrobenzamide
CID 25480247
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-3-nitrobenzamide
CID 51109535
methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690578
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-nitrobenzamide
CID 42910730
3-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]benzene-1,3-dicarboxamide
CID 30827387
N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 112768661
N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 25489476
2-chloro-N-[(2R)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-nitrobenzamide
CID 8782247
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 110622059
N-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-hydroxybenzamide
CID 51866833
methyl 3-nitro-5-[[(2R)-4-phenylbutan-2-yl]carbamoyl]benzoate
CID 1311432

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-5-nitrobenzoate (CID 46654579) is methyl 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)NCC(c2ccccc2Cl)N(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-5-nitrobenzoate?
The InChIKey is SLLHYHPDPIPLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O5/c1-22(2)17(15-6-4-5-7-16(15)20)11-21-18(24)12-8-13(19(25)28-3)10-14(9-12)23(26)27/h4-10,17H,11H2,1-3H3,(H,21,24).
What are the key properties of methyl 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-5-nitrobenzoate?
methyl 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-5-nitrobenzoate has a molecular weight of 405.84 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 46654579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).