but-2-enedioic acid;N-[4-[[4-(2-methylpropyl)phenyl]methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine

C24H29N3O4 — CID 69146440

IUPACbut-2-enedioic acid;N-[4-[[4-(2-methylpropyl)phenyl]methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine
SMILESCC(C)Cc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H25N3.C4H4O4/c1-15(2)13-16-3-5-17(6-4-16)14-18-7-9-19(10-8-18)23-20-21-11-12-22-20;5-3(6)1-2-4(7)8/h3-10,15H,11-14H2,1-2H3,(H2,21,22,23);1-2H,(H,5,6)(H,7,8)
InChIKeyHDUZAAGCOXVJOA-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.56
Rot. Bonds7

About but-2-enedioic acid;N-[4-[[4-(2-methylpropyl)phenyl]methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine

but-2-enedioic acid;N-[4-[[4-(2-methylpropyl)phenyl]methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine (PubChem CID 69146440) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is but-2-enedioic acid;N-[4-[[4-(2-methylpropyl)phenyl]methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;N-[4-[[4-(2-methylpropyl)phenyl]methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine
PubChem CID69146440
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Namebut-2-enedioic acid;N-[4-[[4-(2-methylpropyl)phenyl]methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine
SMILESCC(C)Cc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H25N3.C4H4O4/c1-15(2)13-16-3-5-17(6-4-16)14-18-7-9-19(10-8-18)23-20-21-11-12-22-20;5-3(6)1-2-4(7)8/h3-10,15H,11-14H2,1-2H3,(H2,21,22,23);1-2H,(H,5,6)(H,7,8)
InChIKeyHDUZAAGCOXVJOA-UHFFFAOYSA-N
XLogP3.56
TPSA111.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(diethylamino)-1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]propan-1-one;hydroiodide
CID 3063152
[4-(2-methylpropyl)phenyl]carbamic acid
CID 115170610
4-(4,5-dihydro-1H-imidazol-2-ylamino)pyridine-2-carboxylic acid
CID 20619265
(3-cyclopropyl-4-pyridinyl)-[2-[4-(2-methylpropyl)anilino]pyrimidin-5-yl]methanone
CID 166471158
(E)-3-[4-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid
CID 22098946
ethyl 3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]sulfanylanilino]-3-oxopropanoate
CID 11338495
acetic acid;N-[2-(4-butoxyphenyl)-1-phenylethyl]-4,5-dihydro-1H-imidazol-2-amine
CID 25032675
methyl 2-[4-(2-methylpropyl)anilino]-2-oxoacetate
CID 115142143
3-[4-(2-methylpropyl)anilino]-3-oxopropanoic acid
CID 115163213
N-[4-[[4-(2,3-dihydroazet-4-ylamino)phenyl]methyl]phenyl]-2,3-dihydroazet-4-amine
CID 59376476
2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetic acid
CID 21306708
N-[4-(2-methylpropyl)phenyl]carbamoyl chloride
CID 115194334

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N-[4-[[4-(2-methylpropyl)phenyl]methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine?
The IUPAC name of but-2-enedioic acid;N-[4-[[4-(2-methylpropyl)phenyl]methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine (CID 69146440) is but-2-enedioic acid;N-[4-[[4-(2-methylpropyl)phenyl]methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine.
What is the SMILES notation for but-2-enedioic acid;N-[4-[[4-(2-methylpropyl)phenyl]methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine?
The canonical SMILES for but-2-enedioic acid;N-[4-[[4-(2-methylpropyl)phenyl]methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine is CC(C)Cc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N-[4-[[4-(2-methylpropyl)phenyl]methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine?
The InChIKey is HDUZAAGCOXVJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3.C4H4O4/c1-15(2)13-16-3-5-17(6-4-16)14-18-7-9-19(10-8-18)23-20-21-11-12-22-20;5-3(6)1-2-4(7)8/h3-10,15H,11-14H2,1-2H3,(H2,21,22,23);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N-[4-[[4-(2-methylpropyl)phenyl]methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine?
but-2-enedioic acid;N-[4-[[4-(2-methylpropyl)phenyl]methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine has a molecular weight of 423.51 g/mol, XLogP of 3.56, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N-[4-[[4-(2-methylpropyl)phenyl]methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine is sourced from PubChem (CID 69146440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).