N-[3-(dimethylamino)propyl]-4-[4-[[4-methoxy-3-(1-methylpyrrolidin-3-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide

C32H40N4O3 — CID 70218996

IUPACN-[3-(dimethylamino)propyl]-4-[4-[[4-methoxy-3-(1-methylpyrrolidin-3-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3ccc(C(=O)NCCCN(C)C)cc3C)cc2)cc1C1CCN(C)C1
InChIInChI=1S/C32H40N4O3/c1-22-19-25(31(37)33-16-6-17-35(2)3)11-13-28(22)23-7-9-24(10-8-23)32(38)34-27-12-14-30(39-5)29(20-27)26-15-18-36(4)21-26/h7-14,19-20,26H,6,15-18,21H2,1-5H3,(H,33,37)(H,34,38)
InChIKeyPHPRLMFVQVRGBL-UHFFFAOYSA-N
MW528.70 g/mol
LogP5.02
Rot. Bonds10

About N-[3-(dimethylamino)propyl]-4-[4-[[4-methoxy-3-(1-methylpyrrolidin-3-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide

N-[3-(dimethylamino)propyl]-4-[4-[[4-methoxy-3-(1-methylpyrrolidin-3-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide (PubChem CID 70218996) has the molecular formula C32H40N4O3 and a molecular weight of 528.70 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[4-[[4-methoxy-3-(1-methylpyrrolidin-3-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-[4-[[4-methoxy-3-(1-methylpyrrolidin-3-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide
PubChem CID70218996
Molecular FormulaC32H40N4O3
Molecular Weight528.70 g/mol
Exact Mass528.31
IUPAC NameN-[3-(dimethylamino)propyl]-4-[4-[[4-methoxy-3-(1-methylpyrrolidin-3-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3ccc(C(=O)NCCCN(C)C)cc3C)cc2)cc1C1CCN(C)C1
InChIInChI=1S/C32H40N4O3/c1-22-19-25(31(37)33-16-6-17-35(2)3)11-13-28(22)23-7-9-24(10-8-23)32(38)34-27-12-14-30(39-5)29(20-27)26-15-18-36(4)21-26/h7-14,19-20,26H,6,15-18,21H2,1-5H3,(H,33,37)(H,34,38)
InChIKeyPHPRLMFVQVRGBL-UHFFFAOYSA-N
XLogP5.02
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[4-methoxy-3-(1-methylpyrrolidin-3-yl)phenyl]benzamide
CID 54192702
4-[4-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-N,3-dimethyl-N-(1-methylpyrrolidin-2-yl)benzamide
CID 70218330
methyl 4-[2-methoxy-5-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]phenyl]piperidine-1-carboxylate
CID 54004051
N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-4-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methylphenyl]benzamide
CID 23204979
methyl 4-[[4-[3-(dimethylamino)propylcarbamoyl]benzoyl]amino]benzoate
CID 109046051
but-2-enedioic acid;4-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 159842364
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 18960586
4-(4-chlorophenyl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]benzamide
CID 10457091
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]benzamide
CID 67878356
N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)benzamide
CID 162362191
4-N-(3,4-dimethoxyphenyl)-1-N-(3-methoxypropyl)benzene-1,4-dicarboxamide
CID 109045361
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[4-[[(3-methoxy-2-oxopropyl)amino]methyl]-2-methylphenyl]benzamide
CID 18960599

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-[4-[[4-methoxy-3-(1-methylpyrrolidin-3-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-[4-[[4-methoxy-3-(1-methylpyrrolidin-3-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide (CID 70218996) is N-[3-(dimethylamino)propyl]-4-[4-[[4-methoxy-3-(1-methylpyrrolidin-3-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-[4-[[4-methoxy-3-(1-methylpyrrolidin-3-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-[4-[[4-methoxy-3-(1-methylpyrrolidin-3-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide is COc1ccc(NC(=O)c2ccc(-c3ccc(C(=O)NCCCN(C)C)cc3C)cc2)cc1C1CCN(C)C1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-[4-[[4-methoxy-3-(1-methylpyrrolidin-3-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide?
The InChIKey is PHPRLMFVQVRGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O3/c1-22-19-25(31(37)33-16-6-17-35(2)3)11-13-28(22)23-7-9-24(10-8-23)32(38)34-27-12-14-30(39-5)29(20-27)26-15-18-36(4)21-26/h7-14,19-20,26H,6,15-18,21H2,1-5H3,(H,33,37)(H,34,38).
What are the key properties of N-[3-(dimethylamino)propyl]-4-[4-[[4-methoxy-3-(1-methylpyrrolidin-3-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide?
N-[3-(dimethylamino)propyl]-4-[4-[[4-methoxy-3-(1-methylpyrrolidin-3-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide has a molecular weight of 528.70 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-[4-[[4-methoxy-3-(1-methylpyrrolidin-3-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide is sourced from PubChem (CID 70218996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).