N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-3-morpholin-4-yl-2-nitrobenzamide

C30H35N5O5 — CID 22291010

IUPACN-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-3-morpholin-4-yl-2-nitrobenzamide
SMILESCCN(CC)Cc1ccc(C(=O)Nc2cc(NC(=O)c3cccc(N4CCOCC4)c3[N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C30H35N5O5/c1-4-33(5-2)20-22-10-12-23(13-11-22)29(36)32-26-19-24(14-9-21(26)3)31-30(37)25-7-6-8-27(28(25)35(38)39)34-15-17-40-18-16-34/h6-14,19H,4-5,15-18,20H2,1-3H3,(H,31,37)(H,32,36)
InChIKeyMXCNWNGGJSFTJI-UHFFFAOYSA-N
MW545.64 g/mol
LogP5.09
Rot. Bonds10

About N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-3-morpholin-4-yl-2-nitrobenzamide

N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-3-morpholin-4-yl-2-nitrobenzamide (PubChem CID 22291010) has the molecular formula C30H35N5O5 and a molecular weight of 545.64 g/mol. Its IUPAC name is N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-3-morpholin-4-yl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-3-morpholin-4-yl-2-nitrobenzamide
PubChem CID22291010
Molecular FormulaC30H35N5O5
Molecular Weight545.64 g/mol
Exact Mass545.26
IUPAC NameN-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-3-morpholin-4-yl-2-nitrobenzamide
SMILESCCN(CC)Cc1ccc(C(=O)Nc2cc(NC(=O)c3cccc(N4CCOCC4)c3[N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C30H35N5O5/c1-4-33(5-2)20-22-10-12-23(13-11-22)29(36)32-26-19-24(14-9-21(26)3)31-30(37)25-7-6-8-27(28(25)35(38)39)34-15-17-40-18-16-34/h6-14,19H,4-5,15-18,20H2,1-3H3,(H,31,37)(H,32,36)
InChIKeyMXCNWNGGJSFTJI-UHFFFAOYSA-N
XLogP5.09
TPSA117.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-chloro-N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-nitrobenzamide
CID 22291023
3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 174437444
3-[4-(diethylaminomethyl)anilino]-4-methyl-N-(3-morpholin-4-ylphenyl)benzamide
CID 70208034
N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-2-fluoro-5-pyrrolidin-1-ylbenzamide
CID 152523189
N-[4-methyl-3-[[3-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]amino]phenyl]-2-morpholin-2-ylpyridine-4-carboxamide
CID 174376004
N-(3-iodo-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 3299574
3-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-2-nitrobenzamide
CID 55905910
N-[4-(diethylaminomethyl)phenyl]-3-methyl-4-nitrobenzamide
CID 959332
N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2903047
N-[2-(4-ethylphenyl)benzotriazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17111010
N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
CID 4607530
4-ethyl-N-(2-morpholin-4-ylphenyl)benzamide
CID 2677776

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-3-morpholin-4-yl-2-nitrobenzamide?
The IUPAC name of N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-3-morpholin-4-yl-2-nitrobenzamide (CID 22291010) is N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-3-morpholin-4-yl-2-nitrobenzamide.
What is the SMILES notation for N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-3-morpholin-4-yl-2-nitrobenzamide?
The canonical SMILES for N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-3-morpholin-4-yl-2-nitrobenzamide is CCN(CC)Cc1ccc(C(=O)Nc2cc(NC(=O)c3cccc(N4CCOCC4)c3[N+](=O)[O-])ccc2C)cc1.
What is the InChIKey of N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-3-morpholin-4-yl-2-nitrobenzamide?
The InChIKey is MXCNWNGGJSFTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O5/c1-4-33(5-2)20-22-10-12-23(13-11-22)29(36)32-26-19-24(14-9-21(26)3)31-30(37)25-7-6-8-27(28(25)35(38)39)34-15-17-40-18-16-34/h6-14,19H,4-5,15-18,20H2,1-3H3,(H,31,37)(H,32,36).
What are the key properties of N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-3-morpholin-4-yl-2-nitrobenzamide?
N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-3-morpholin-4-yl-2-nitrobenzamide has a molecular weight of 545.64 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(diethylaminomethyl)benzoyl]amino]-4-methylphenyl]-3-morpholin-4-yl-2-nitrobenzamide is sourced from PubChem (CID 22291010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).