4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(3-morpholin-4-ylphenyl)benzamide

C31H37N5O3 — CID 22636122

IUPAC4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(3-morpholin-4-ylphenyl)benzamide
SMILESCc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1NC(=O)c1cccc(CN2CCN(C)CC2)c1
InChIInChI=1S/C31H37N5O3/c1-23-9-10-26(30(37)32-27-7-4-8-28(21-27)36-15-17-39-18-16-36)20-29(23)33-31(38)25-6-3-5-24(19-25)22-35-13-11-34(2)12-14-35/h3-10,19-21H,11-18,22H2,1-2H3,(H,32,37)(H,33,38)
InChIKeyXVZJLSUIOGRPOW-UHFFFAOYSA-N
MW527.67 g/mol
LogP4.08
Rot. Bonds7

About 4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(3-morpholin-4-ylphenyl)benzamide

4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(3-morpholin-4-ylphenyl)benzamide (PubChem CID 22636122) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is 4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(3-morpholin-4-ylphenyl)benzamide.

Molecular Properties

Compound Name4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(3-morpholin-4-ylphenyl)benzamide
PubChem CID22636122
Molecular FormulaC31H37N5O3
Molecular Weight527.67 g/mol
Exact Mass527.29
IUPAC Name4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(3-morpholin-4-ylphenyl)benzamide
SMILESCc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1NC(=O)c1cccc(CN2CCN(C)CC2)c1
InChIInChI=1S/C31H37N5O3/c1-23-9-10-26(30(37)32-27-7-4-8-28(21-27)36-15-17-39-18-16-36)20-29(23)33-31(38)25-6-3-5-24(19-25)22-35-13-11-34(2)12-14-35/h3-10,19-21H,11-18,22H2,1-2H3,(H,32,37)(H,33,38)
InChIKeyXVZJLSUIOGRPOW-UHFFFAOYSA-N
XLogP4.08
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_I(4)', 'substructure': 'N/A'}

Analyze 4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(3-morpholin-4-ylphenyl)benzamide with MolForge

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Related Compounds

methyl 4-methyl-3-[[3-(morpholin-4-ylmethyl)benzoyl]amino]benzoate
CID 30396966
4-(4-methylpiperazin-1-yl)-N-(3-morpholin-4-ylphenyl)benzamide
CID 142713208
N-(3,4-dimethylphenyl)-3-(morpholin-4-ylmethyl)benzamide
CID 46769268
2,6-dichloro-N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyridine-4-carboxamide
CID 18422103
3-[4-(diethylaminomethyl)anilino]-4-methyl-N-(3-morpholin-4-ylphenyl)benzamide
CID 70208034
3-(methanesulfonamido)-N-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]phenyl]benzamide
CID 22291112
3-amino-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide
CID 119890407
N-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]phenyl]thiophene-2-carboxamide
CID 11327642
N-(2-hydroxy-6-methylphenyl)-3-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 86783956
3-[3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]propanoic acid
CID 120613822
N-[3-(4-methylpiperazin-1-yl)propyl]-3-(morpholin-4-ylmethyl)benzamide
CID 99957182
3-[(4-methylpiperazin-1-yl)methyl]-N-(2-methyl-4-pyridinyl)benzamide
CID 71984262

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(3-morpholin-4-ylphenyl)benzamide?
The IUPAC name of 4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(3-morpholin-4-ylphenyl)benzamide (CID 22636122) is 4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(3-morpholin-4-ylphenyl)benzamide.
What is the SMILES notation for 4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(3-morpholin-4-ylphenyl)benzamide?
The canonical SMILES for 4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(3-morpholin-4-ylphenyl)benzamide is Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1NC(=O)c1cccc(CN2CCN(C)CC2)c1.
What is the InChIKey of 4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(3-morpholin-4-ylphenyl)benzamide?
The InChIKey is XVZJLSUIOGRPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3/c1-23-9-10-26(30(37)32-27-7-4-8-28(21-27)36-15-17-39-18-16-36)20-29(23)33-31(38)25-6-3-5-24(19-25)22-35-13-11-34(2)12-14-35/h3-10,19-21H,11-18,22H2,1-2H3,(H,32,37)(H,33,38).
What are the key properties of 4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(3-morpholin-4-ylphenyl)benzamide?
4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(3-morpholin-4-ylphenyl)benzamide has a molecular weight of 527.67 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(3-morpholin-4-ylphenyl)benzamide is sourced from PubChem (CID 22636122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).