methyl 4-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate

C30H33N3O4 — CID 22724700

IUPACmethyl 4-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCC2CCN(C)CC2)cc1NC(=O)/C=C(/C)c1ccc2ccccc2c1
InChIInChI=1S/C30H33N3O4/c1-20(23-9-8-22-6-4-5-7-24(22)17-23)16-28(34)32-27-18-25(10-11-26(27)30(36)37-3)29(35)31-19-21-12-14-33(2)15-13-21/h4-11,16-18,21H,12-15,19H2,1-3H3,(H,31,35)(H,32,34)/b20-16-
InChIKeyMIDYWVSLKKATJN-SILNSSARSA-N
MW499.61 g/mol
LogP4.74
Rot. Bonds7

About methyl 4-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate

methyl 4-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate (PubChem CID 22724700) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is methyl 4-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate
PubChem CID22724700
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Namemethyl 4-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCC2CCN(C)CC2)cc1NC(=O)/C=C(/C)c1ccc2ccccc2c1
InChIInChI=1S/C30H33N3O4/c1-20(23-9-8-22-6-4-5-7-24(22)17-23)16-28(34)32-27-18-25(10-11-26(27)30(36)37-3)29(35)31-19-21-12-14-33(2)15-13-21/h4-11,16-18,21H,12-15,19H2,1-3H3,(H,31,35)(H,32,34)/b20-16-
InChIKeyMIDYWVSLKKATJN-SILNSSARSA-N
XLogP4.74
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidin-4-ylmethylcarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid
CID 22724673
methyl 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoate
CID 70170797
4-methoxy-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 16895310
2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidine-1-carbonyl)benzoic acid
CID 22724668
5-fluoro-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid
CID 85040490
methyl 2-[3-(1-benzothiophen-5-yl)but-2-enoylamino]benzoate
CID 73462090
N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]naphthalene-2-carboxamide
CID 75369445
4-amino-3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 62682426
3,5-dihydroxy-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 104938964
methyl 2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]benzoate
CID 11405439
4-hydrazinyl-3-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 63211845
N-[(3-chlorocyclopentyl)methyl]naphthalene-2-carboxamide
CID 106126364

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate (CID 22724700) is methyl 4-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate is COC(=O)c1ccc(C(=O)NCC2CCN(C)CC2)cc1NC(=O)/C=C(/C)c1ccc2ccccc2c1.
What is the InChIKey of methyl 4-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate?
The InChIKey is MIDYWVSLKKATJN-SILNSSARSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-20(23-9-8-22-6-4-5-7-24(22)17-23)16-28(34)32-27-18-25(10-11-26(27)30(36)37-3)29(35)31-19-21-12-14-33(2)15-13-21/h4-11,16-18,21H,12-15,19H2,1-3H3,(H,31,35)(H,32,34)/b20-16-.
What are the key properties of methyl 4-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate?
methyl 4-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate has a molecular weight of 499.61 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate is sourced from PubChem (CID 22724700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).