(Z)-but-2-enedioic acid;1-butyl-3-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)urea

C25H31N3O5 — CID 24847489

IUPAC(Z)-but-2-enedioic acid;1-butyl-3-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)urea
SMILESCCCCNC(=O)Nc1cccc2c1CN(C)CC2c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H27N3O.C4H4O4/c1-3-4-13-22-21(25)23-20-12-8-11-17-18(14-24(2)15-19(17)20)16-9-6-5-7-10-16;5-3(6)1-2-4(7)8/h5-12,18H,3-4,13-15H2,1-2H3,(H2,22,23,25);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFQLALRSFSMEIGL-BTJKTKAUSA-N
MW453.54 g/mol
LogP3.90
Rot. Bonds7

About (Z)-but-2-enedioic acid;1-butyl-3-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)urea

(Z)-but-2-enedioic acid;1-butyl-3-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)urea (PubChem CID 24847489) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-butyl-3-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)urea.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-butyl-3-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)urea
PubChem CID24847489
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name(Z)-but-2-enedioic acid;1-butyl-3-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)urea
SMILESCCCCNC(=O)Nc1cccc2c1CN(C)CC2c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H27N3O.C4H4O4/c1-3-4-13-22-21(25)23-20-12-8-11-17-18(14-24(2)15-19(17)20)16-9-6-5-7-10-16;5-3(6)1-2-4(7)8/h5-12,18H,3-4,13-15H2,1-2H3,(H2,22,23,25);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFQLALRSFSMEIGL-BTJKTKAUSA-N
XLogP3.90
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;1-butyl-3-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)urea with MolForge

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Launch Full Analysis

Related Compounds

(Z)-but-2-enedioic acid;2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide
CID 24832153
N,2-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 10037871
(4R)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-ol
CID 71497499
3,4,5-trihydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid
CID 171114977
(Z)-but-2-enedioic acid;1,6-dimethyl-4-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine
CID 70547046
1-butyl-3-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-5-yl]urea
CID 56789348
1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 22386835
1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(dimethylamino)propyl]urea
CID 22386875
1-[2-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 142248555
N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine;2,2,2-trifluoroacetic acid
CID 166302757
1-butyl-3-(2-phenoxyphenyl)urea
CID 604054
N-(2-methyl-1-phenyl-1,3-dihydroisoindol-4-yl)acetamide
CID 70063225

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-butyl-3-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)urea?
The IUPAC name of (Z)-but-2-enedioic acid;1-butyl-3-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)urea (CID 24847489) is (Z)-but-2-enedioic acid;1-butyl-3-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)urea.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-butyl-3-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)urea?
The canonical SMILES for (Z)-but-2-enedioic acid;1-butyl-3-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)urea is CCCCNC(=O)Nc1cccc2c1CN(C)CC2c1ccccc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-butyl-3-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)urea?
The InChIKey is FQLALRSFSMEIGL-BTJKTKAUSA-N. The full InChI is InChI=1S/C21H27N3O.C4H4O4/c1-3-4-13-22-21(25)23-20-12-8-11-17-18(14-24(2)15-19(17)20)16-9-6-5-7-10-16;5-3(6)1-2-4(7)8/h5-12,18H,3-4,13-15H2,1-2H3,(H2,22,23,25);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-butyl-3-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)urea?
(Z)-but-2-enedioic acid;1-butyl-3-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)urea has a molecular weight of 453.54 g/mol, XLogP of 3.90, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-butyl-3-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)urea is sourced from PubChem (CID 24847489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).