N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen

C29H36N4O2 — CID 157427335

IUPACN-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen
SMILESCc1ccc(-c2ccc(C(=O)Nc3ccc(N4CCC(N(C)C(=O)CN(C)C)C4)cc3)cc2)cc1.[H][H]
InChIInChI=1S/C29H34N4O2.H2/c1-21-5-7-22(8-6-21)23-9-11-24(12-10-23)29(35)30-25-13-15-26(16-14-25)33-18-17-27(19-33)32(4)28(34)20-31(2)3;/h5-16,27H,17-20H2,1-4H3,(H,30,35);1H
InChIKeyBQCOPHQPEHOHNN-UHFFFAOYSA-N
MW472.63 g/mol
LogP4.76
Rot. Bonds7

About N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen

N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen (PubChem CID 157427335) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen.

Molecular Properties

Compound NameN-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen
PubChem CID157427335
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC NameN-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen
SMILESCc1ccc(-c2ccc(C(=O)Nc3ccc(N4CCC(N(C)C(=O)CN(C)C)C4)cc3)cc2)cc1.[H][H]
InChIInChI=1S/C29H34N4O2.H2/c1-21-5-7-22(8-6-21)23-9-11-24(12-10-23)29(35)30-25-13-15-26(16-14-25)33-18-17-27(19-33)32(4)28(34)20-31(2)3;/h5-16,27H,17-20H2,1-4H3,(H,30,35);1H
InChIKeyBQCOPHQPEHOHNN-UHFFFAOYSA-N
XLogP4.76
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(cyclopropanecarbonylamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867523
4-benzamido-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867650
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 58866547
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-but-3-enoxybenzamide
CID 58867337
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methyl-3-nitrophenyl)benzamide
CID 58964227
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(benzenesulfonyl)benzamide
CID 67147935
[4-[3-[methyl-(2-piperidin-1-ylacetyl)amino]pyrrolidin-1-yl]phenyl]carbamic acid
CID 91302941
1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide
CID 109049443
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-ethyl-4-phenylbenzamide
CID 58866504
4-methyl-N-[4-(2-methylmorpholin-4-yl)phenyl]benzamide
CID 110637249
4-ethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559078
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-[(4-methylphenyl)methyl]furan-2-carboxamide
CID 142931412

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen?
The IUPAC name of N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen (CID 157427335) is N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen.
What is the SMILES notation for N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen?
The canonical SMILES for N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen is Cc1ccc(-c2ccc(C(=O)Nc3ccc(N4CCC(N(C)C(=O)CN(C)C)C4)cc3)cc2)cc1.[H][H].
What is the InChIKey of N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen?
The InChIKey is BQCOPHQPEHOHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2.H2/c1-21-5-7-22(8-6-21)23-9-11-24(12-10-23)29(35)30-25-13-15-26(16-14-25)33-18-17-27(19-33)32(4)28(34)20-31(2)3;/h5-16,27H,17-20H2,1-4H3,(H,30,35);1H.
What are the key properties of N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen?
N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen has a molecular weight of 472.63 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen is sourced from PubChem (CID 157427335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).