3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-morpholin-4-yl-2-nitrobenzamide

C22H24N4O5 — CID 150139921

IUPAC3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-morpholin-4-yl-2-nitrobenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1cc(N2CCOCC2)cc(C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C22H24N4O5/c1-13-2-3-14(22(28)24-15-4-5-15)10-17(13)18-11-16(25-6-8-31-9-7-25)12-19(21(23)27)20(18)26(29)30/h2-3,10-12,15H,4-9H2,1H3,(H2,23,27)(H,24,28)
InChIKeyFDBGWCOAJMBQFA-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.40
Rot. Bonds6

About 3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-morpholin-4-yl-2-nitrobenzamide

3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-morpholin-4-yl-2-nitrobenzamide (PubChem CID 150139921) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-morpholin-4-yl-2-nitrobenzamide.

Molecular Properties

Compound Name3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-morpholin-4-yl-2-nitrobenzamide
PubChem CID150139921
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-morpholin-4-yl-2-nitrobenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1cc(N2CCOCC2)cc(C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C22H24N4O5/c1-13-2-3-14(22(28)24-15-4-5-15)10-17(13)18-11-16(25-6-8-31-9-7-25)12-19(21(23)27)20(18)26(29)30/h2-3,10-12,15H,4-9H2,1H3,(H2,23,27)(H,24,28)
InChIKeyFDBGWCOAJMBQFA-UHFFFAOYSA-N
XLogP2.40
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.40
H-Bond Donors ≤ 52
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-(4-methylcyclohexyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 17404169
N-cyclopropyl-4-methyl-3-(3-morpholin-4-yl-1,2-benzoxazol-6-yl)benzamide
CID 10384952
4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylbenzoic acid
CID 91397175
N-cyclopropyl-4-methyl-3-[[5-(4-methylpiperidin-1-yl)-2-nitrobenzoyl]amino]benzamide
CID 66918905
N-(4-hydroxycyclohexyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 78767414
N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]morpholine-4-carboxamide
CID 51081890
4-methyl-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 17103497
4-methyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3-nitrobenzamide
CID 48663876
N-(4-aminocyclohexyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119476972
4-methyl-3,5-dinitro-N-(1-phenylpiperidin-4-yl)benzamide
CID 86830350
N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2903047
N-(3-aminocyclobutyl)-4-morpholin-4-ylbenzamide
CID 146249126

Frequently Asked Questions

What is the IUPAC name of 3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-morpholin-4-yl-2-nitrobenzamide?
The IUPAC name of 3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-morpholin-4-yl-2-nitrobenzamide (CID 150139921) is 3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-morpholin-4-yl-2-nitrobenzamide.
What is the SMILES notation for 3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-morpholin-4-yl-2-nitrobenzamide?
The canonical SMILES for 3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-morpholin-4-yl-2-nitrobenzamide is Cc1ccc(C(=O)NC2CC2)cc1-c1cc(N2CCOCC2)cc(C(N)=O)c1[N+](=O)[O-].
What is the InChIKey of 3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-morpholin-4-yl-2-nitrobenzamide?
The InChIKey is FDBGWCOAJMBQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-13-2-3-14(22(28)24-15-4-5-15)10-17(13)18-11-16(25-6-8-31-9-7-25)12-19(21(23)27)20(18)26(29)30/h2-3,10-12,15H,4-9H2,1H3,(H2,23,27)(H,24,28).
What are the key properties of 3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-morpholin-4-yl-2-nitrobenzamide?
3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-morpholin-4-yl-2-nitrobenzamide has a molecular weight of 424.46 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-morpholin-4-yl-2-nitrobenzamide is sourced from PubChem (CID 150139921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).