N-[4-chloro-2-(morpholin-4-ylcarbamoyl)phenyl]naphthalene-1-carboxamide;5-chloro-2-(naphthalene-1-carbonylamino)benzoic acid

C40H32Cl2N4O6 — CID 159427073

IUPACN-[4-chloro-2-(morpholin-4-ylcarbamoyl)phenyl]naphthalene-1-carboxamide;5-chloro-2-(naphthalene-1-carbonylamino)benzoic acid
SMILESO=C(NN1CCOCC1)c1cc(Cl)ccc1NC(=O)c1cccc2ccccc12.O=C(O)c1cc(Cl)ccc1NC(=O)c1cccc2ccccc12
InChIInChI=1S/C22H20ClN3O3.C18H12ClNO3/c23-16-8-9-20(19(14-16)22(28)25-26-10-12-29-13-11-26)24-21(27)18-7-3-5-15-4-1-2-6-17(15)18;19-12-8-9-16(15(10-12)18(22)23)20-17(21)14-7-3-5-11-4-1-2-6-13(11)14/h1-9,14H,10-13H2,(H,24,27)(H,25,28);1-10H,(H,20,21)(H,22,23)
InChIKeyLQMQMTDXLRQOAT-UHFFFAOYSA-N
MW735.62 g/mol
LogP8.17
Rot. Bonds7

About N-[4-chloro-2-(morpholin-4-ylcarbamoyl)phenyl]naphthalene-1-carboxamide;5-chloro-2-(naphthalene-1-carbonylamino)benzoic acid

N-[4-chloro-2-(morpholin-4-ylcarbamoyl)phenyl]naphthalene-1-carboxamide;5-chloro-2-(naphthalene-1-carbonylamino)benzoic acid (PubChem CID 159427073) has the molecular formula C40H32Cl2N4O6 and a molecular weight of 735.62 g/mol. Its IUPAC name is N-[4-chloro-2-(morpholin-4-ylcarbamoyl)phenyl]naphthalene-1-carboxamide;5-chloro-2-(naphthalene-1-carbonylamino)benzoic acid.

Molecular Properties

Compound NameN-[4-chloro-2-(morpholin-4-ylcarbamoyl)phenyl]naphthalene-1-carboxamide;5-chloro-2-(naphthalene-1-carbonylamino)benzoic acid
PubChem CID159427073
Molecular FormulaC40H32Cl2N4O6
Molecular Weight735.62 g/mol
Exact Mass734.17
IUPAC NameN-[4-chloro-2-(morpholin-4-ylcarbamoyl)phenyl]naphthalene-1-carboxamide;5-chloro-2-(naphthalene-1-carbonylamino)benzoic acid
SMILESO=C(NN1CCOCC1)c1cc(Cl)ccc1NC(=O)c1cccc2ccccc12.O=C(O)c1cc(Cl)ccc1NC(=O)c1cccc2ccccc12
InChIInChI=1S/C22H20ClN3O3.C18H12ClNO3/c23-16-8-9-20(19(14-16)22(28)25-26-10-12-29-13-11-26)24-21(27)18-7-3-5-15-4-1-2-6-17(15)18;19-12-8-9-16(15(10-12)18(22)23)20-17(21)14-7-3-5-11-4-1-2-6-13(11)14/h1-9,14H,10-13H2,(H,24,27)(H,25,28);1-10H,(H,20,21)(H,22,23)
InChIKeyLQMQMTDXLRQOAT-UHFFFAOYSA-N
XLogP8.17
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.62
LogP ≤ 58.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-2-(methylamino)-N-morpholin-4-ylbenzamide
CID 83023895
N-[4-iodo-2-(morpholine-4-carbonyl)phenyl]naphthalene-1-carboxamide
CID 2197419
2-(morpholin-4-ylcarbamoyl)benzoic acid
CID 83004357
5-bromo-2-(naphthalene-1-carbonylamino)benzoic acid
CID 10090515
ethane;5-methyl-2-(naphthalene-1-carbonylamino)benzoic acid
CID 143144416
N-[4-(morpholin-4-ylmethyl)phenyl]naphthalene-1-carboxamide
CID 851463
N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]naphthalene-1-carboxamide
CID 50882541
N-(2-benzoyl-4-chlorophenyl)-4-morpholin-4-ylbenzamide
CID 21367719
N-[3-chloro-4-(naphthalene-1-carbonylamino)phenyl]naphthalene-1-carboxamide
CID 2179861
N-(2-amino-4-hydroxyphenyl)naphthalene-1-carboxamide
CID 107697510
N-(2-fluoro-4-hydroxyphenyl)naphthalene-1-carboxamide
CID 64795170
N-[4-chloro-2-(naphthalen-1-ylcarbamoyl)phenyl]furan-2-carboxamide
CID 991449

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(morpholin-4-ylcarbamoyl)phenyl]naphthalene-1-carboxamide;5-chloro-2-(naphthalene-1-carbonylamino)benzoic acid?
The IUPAC name of N-[4-chloro-2-(morpholin-4-ylcarbamoyl)phenyl]naphthalene-1-carboxamide;5-chloro-2-(naphthalene-1-carbonylamino)benzoic acid (CID 159427073) is N-[4-chloro-2-(morpholin-4-ylcarbamoyl)phenyl]naphthalene-1-carboxamide;5-chloro-2-(naphthalene-1-carbonylamino)benzoic acid.
What is the SMILES notation for N-[4-chloro-2-(morpholin-4-ylcarbamoyl)phenyl]naphthalene-1-carboxamide;5-chloro-2-(naphthalene-1-carbonylamino)benzoic acid?
The canonical SMILES for N-[4-chloro-2-(morpholin-4-ylcarbamoyl)phenyl]naphthalene-1-carboxamide;5-chloro-2-(naphthalene-1-carbonylamino)benzoic acid is O=C(NN1CCOCC1)c1cc(Cl)ccc1NC(=O)c1cccc2ccccc12.O=C(O)c1cc(Cl)ccc1NC(=O)c1cccc2ccccc12.
What is the InChIKey of N-[4-chloro-2-(morpholin-4-ylcarbamoyl)phenyl]naphthalene-1-carboxamide;5-chloro-2-(naphthalene-1-carbonylamino)benzoic acid?
The InChIKey is LQMQMTDXLRQOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3.C18H12ClNO3/c23-16-8-9-20(19(14-16)22(28)25-26-10-12-29-13-11-26)24-21(27)18-7-3-5-15-4-1-2-6-17(15)18;19-12-8-9-16(15(10-12)18(22)23)20-17(21)14-7-3-5-11-4-1-2-6-13(11)14/h1-9,14H,10-13H2,(H,24,27)(H,25,28);1-10H,(H,20,21)(H,22,23).
What are the key properties of N-[4-chloro-2-(morpholin-4-ylcarbamoyl)phenyl]naphthalene-1-carboxamide;5-chloro-2-(naphthalene-1-carbonylamino)benzoic acid?
N-[4-chloro-2-(morpholin-4-ylcarbamoyl)phenyl]naphthalene-1-carboxamide;5-chloro-2-(naphthalene-1-carbonylamino)benzoic acid has a molecular weight of 735.62 g/mol, XLogP of 8.17, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(morpholin-4-ylcarbamoyl)phenyl]naphthalene-1-carboxamide;5-chloro-2-(naphthalene-1-carbonylamino)benzoic acid is sourced from PubChem (CID 159427073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).