but-2-enedioic acid;N-[2-[N-[3-(dimethylamino)propyl]anilino]-3-pyridinyl]benzamide

C27H30N4O5 — CID 70450361

IUPACbut-2-enedioic acid;N-[2-[N-[3-(dimethylamino)propyl]anilino]-3-pyridinyl]benzamide
SMILESCN(C)CCCN(c1ccccc1)c1ncccc1NC(=O)c1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C23H26N4O.C4H4O4/c1-26(2)17-10-18-27(20-13-7-4-8-14-20)22-21(15-9-16-24-22)25-23(28)19-11-5-3-6-12-19;5-3(6)1-2-4(7)8/h3-9,11-16H,10,17-18H2,1-2H3,(H,25,28);1-2H,(H,5,6)(H,7,8)
InChIKeyRSTXFNVFRVVMOD-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.14
Rot. Bonds10

About but-2-enedioic acid;N-[2-[N-[3-(dimethylamino)propyl]anilino]-3-pyridinyl]benzamide

but-2-enedioic acid;N-[2-[N-[3-(dimethylamino)propyl]anilino]-3-pyridinyl]benzamide (PubChem CID 70450361) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is but-2-enedioic acid;N-[2-[N-[3-(dimethylamino)propyl]anilino]-3-pyridinyl]benzamide.

Molecular Properties

Compound Namebut-2-enedioic acid;N-[2-[N-[3-(dimethylamino)propyl]anilino]-3-pyridinyl]benzamide
PubChem CID70450361
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Namebut-2-enedioic acid;N-[2-[N-[3-(dimethylamino)propyl]anilino]-3-pyridinyl]benzamide
SMILESCN(C)CCCN(c1ccccc1)c1ncccc1NC(=O)c1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C23H26N4O.C4H4O4/c1-26(2)17-10-18-27(20-13-7-4-8-14-20)22-21(15-9-16-24-22)25-23(28)19-11-5-3-6-12-19;5-3(6)1-2-4(7)8/h3-9,11-16H,10,17-18H2,1-2H3,(H,25,28);1-2H,(H,5,6)(H,7,8)
InChIKeyRSTXFNVFRVVMOD-UHFFFAOYSA-N
XLogP4.14
TPSA123.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze but-2-enedioic acid;N-[2-[N-[3-(dimethylamino)propyl]anilino]-3-pyridinyl]benzamide 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

N-[2-[N-[3-(dimethylamino)propyl]anilino]-6-methoxy-3-pyridinyl]benzamide
CID 54383546
(E)-but-2-enedioic acid;N-pyrimidin-2-ylbenzamide
CID 162326925
4-(chloromethyl)-N-[2-(dimethylamino)-3-pyridinyl]benzamide
CID 43698922
N-[2-(dimethylamino)-3-pyridinyl]pyridine-3-carboxamide
CID 47234684
N-[2-[N-[1-(4-methylpiperazin-1-yl)propyl]anilino]-3-pyridinyl]benzamide
CID 57276312
N-[3-(dimethylamino)propyl]-N-(2-pyridin-2-ylpyrimidin-5-yl)benzamide
CID 142517457
N-[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]benzamide
CID 175915827
N-[2-[(2-amino-2-oxoethyl)amino]-3-pyridinyl]benzamide
CID 14390486
N-[2-[2-(dimethylamino)ethoxy]phenyl]-4-phenylbenzamide
CID 18672579
3-[[2-(dimethylamino)-3-pyridinyl]amino]-3-oxopropanoic acid
CID 62230948
N-[2-[butyl(naphthalen-1-yl)amino]-3-pyridinyl]acetamide
CID 14740818
3-N-methyl-3-N-phenyl-1-N-quinolin-8-ylbenzene-1,3-dicarboxamide
CID 109057063

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N-[2-[N-[3-(dimethylamino)propyl]anilino]-3-pyridinyl]benzamide?
The IUPAC name of but-2-enedioic acid;N-[2-[N-[3-(dimethylamino)propyl]anilino]-3-pyridinyl]benzamide (CID 70450361) is but-2-enedioic acid;N-[2-[N-[3-(dimethylamino)propyl]anilino]-3-pyridinyl]benzamide.
What is the SMILES notation for but-2-enedioic acid;N-[2-[N-[3-(dimethylamino)propyl]anilino]-3-pyridinyl]benzamide?
The canonical SMILES for but-2-enedioic acid;N-[2-[N-[3-(dimethylamino)propyl]anilino]-3-pyridinyl]benzamide is CN(C)CCCN(c1ccccc1)c1ncccc1NC(=O)c1ccccc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N-[2-[N-[3-(dimethylamino)propyl]anilino]-3-pyridinyl]benzamide?
The InChIKey is RSTXFNVFRVVMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O.C4H4O4/c1-26(2)17-10-18-27(20-13-7-4-8-14-20)22-21(15-9-16-24-22)25-23(28)19-11-5-3-6-12-19;5-3(6)1-2-4(7)8/h3-9,11-16H,10,17-18H2,1-2H3,(H,25,28);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N-[2-[N-[3-(dimethylamino)propyl]anilino]-3-pyridinyl]benzamide?
but-2-enedioic acid;N-[2-[N-[3-(dimethylamino)propyl]anilino]-3-pyridinyl]benzamide has a molecular weight of 490.56 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N-[2-[N-[3-(dimethylamino)propyl]anilino]-3-pyridinyl]benzamide is sourced from PubChem (CID 70450361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).