N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-ethyl-4-phenylbenzamide

C28H31N3O2 — CID 58866504

IUPACN-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-ethyl-4-phenylbenzamide
SMILESCCc1cc(C(=O)Nc2ccc(N3CCC(N(C)C(C)=O)C3)cc2)ccc1-c1ccccc1
InChIInChI=1S/C28H31N3O2/c1-4-21-18-23(10-15-27(21)22-8-6-5-7-9-22)28(33)29-24-11-13-25(14-12-24)31-17-16-26(19-31)30(3)20(2)32/h5-15,18,26H,4,16-17,19H2,1-3H3,(H,29,33)
InChIKeyZAVQTCQQWUPYBA-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.23
Rot. Bonds6

About N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-ethyl-4-phenylbenzamide

N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-ethyl-4-phenylbenzamide (PubChem CID 58866504) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-ethyl-4-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-ethyl-4-phenylbenzamide
PubChem CID58866504
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC NameN-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-ethyl-4-phenylbenzamide
SMILESCCc1cc(C(=O)Nc2ccc(N3CCC(N(C)C(C)=O)C3)cc2)ccc1-c1ccccc1
InChIInChI=1S/C28H31N3O2/c1-4-21-18-23(10-15-27(21)22-8-6-5-7-9-22)28(33)29-24-11-13-25(14-12-24)31-17-16-26(19-31)30(3)20(2)32/h5-15,18,26H,4,16-17,19H2,1-3H3,(H,29,33)
InChIKeyZAVQTCQQWUPYBA-UHFFFAOYSA-N
XLogP5.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(benzenesulfonyl)benzamide
CID 67147935
4-benzamido-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867650
N-(5-amino-2-phenylphenyl)-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]benzamide
CID 174689316
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-but-3-enoxybenzamide
CID 58867337
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-cyclohex-2-en-1-yloxybenzamide
CID 58867223
N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen
CID 157427335
1-benzyl-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2,3-dimethylindole-5-carboxamide
CID 58866413
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-phenoxy-3-(trifluoromethyl)benzamide
CID 58867681
4-(cyclopropanecarbonylamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867523
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-5-phenylmethoxy-1H-indole-2-carboxamide
CID 58867393
3-(dihydroxyamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-morpholin-4-ylbenzamide
CID 91416291
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(phenylcarbamoylamino)benzamide
CID 56556326

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-ethyl-4-phenylbenzamide?
The IUPAC name of N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-ethyl-4-phenylbenzamide (CID 58866504) is N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-ethyl-4-phenylbenzamide.
What is the SMILES notation for N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-ethyl-4-phenylbenzamide?
The canonical SMILES for N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-ethyl-4-phenylbenzamide is CCc1cc(C(=O)Nc2ccc(N3CCC(N(C)C(C)=O)C3)cc2)ccc1-c1ccccc1.
What is the InChIKey of N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-ethyl-4-phenylbenzamide?
The InChIKey is ZAVQTCQQWUPYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-4-21-18-23(10-15-27(21)22-8-6-5-7-9-22)28(33)29-24-11-13-25(14-12-24)31-17-16-26(19-31)30(3)20(2)32/h5-15,18,26H,4,16-17,19H2,1-3H3,(H,29,33).
What are the key properties of N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-ethyl-4-phenylbenzamide?
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-ethyl-4-phenylbenzamide has a molecular weight of 441.58 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-ethyl-4-phenylbenzamide is sourced from PubChem (CID 58866504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).