(4Z)-2-tert-butyl-N-[(3-phenylmethoxycyclobutyl)methyl]-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxamide

C35H38N2O2S — CID 167917897

IUPAC(4Z)-2-tert-butyl-N-[(3-phenylmethoxycyclobutyl)methyl]-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxamide
SMILESCC(C)(C)C1C/C(=C/c2cccs2)c2nc3ccccc3c(C(=O)NCC3CC(OCc4ccccc4)C3)c2C1
InChIInChI=1S/C35H38N2O2S/c1-35(2,3)26-18-25(19-28-12-9-15-40-28)33-30(20-26)32(29-13-7-8-14-31(29)37-33)34(38)36-21-24-16-27(17-24)39-22-23-10-5-4-6-11-23/h4-15,19,24,26-27H,16-18,20-22H2,1-3H3,(H,36,38)/b25-19-
InChIKeyRTTPQAABIBMDQE-PLRJNAJWSA-N
MW550.77 g/mol
LogP8.17
Rot. Bonds7

About (4Z)-2-tert-butyl-N-[(3-phenylmethoxycyclobutyl)methyl]-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxamide

(4Z)-2-tert-butyl-N-[(3-phenylmethoxycyclobutyl)methyl]-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxamide (PubChem CID 167917897) has the molecular formula C35H38N2O2S and a molecular weight of 550.77 g/mol. Its IUPAC name is (4Z)-2-tert-butyl-N-[(3-phenylmethoxycyclobutyl)methyl]-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxamide.

Molecular Properties

Compound Name(4Z)-2-tert-butyl-N-[(3-phenylmethoxycyclobutyl)methyl]-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxamide
PubChem CID167917897
Molecular FormulaC35H38N2O2S
Molecular Weight550.77 g/mol
Exact Mass550.27
IUPAC Name(4Z)-2-tert-butyl-N-[(3-phenylmethoxycyclobutyl)methyl]-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxamide
SMILESCC(C)(C)C1C/C(=C/c2cccs2)c2nc3ccccc3c(C(=O)NCC3CC(OCc4ccccc4)C3)c2C1
InChIInChI=1S/C35H38N2O2S/c1-35(2,3)26-18-25(19-28-12-9-15-40-28)33-30(20-26)32(29-13-7-8-14-31(29)37-33)34(38)36-21-24-16-27(17-24)39-22-23-10-5-4-6-11-23/h4-15,19,24,26-27H,16-18,20-22H2,1-3H3,(H,36,38)/b25-19-
InChIKeyRTTPQAABIBMDQE-PLRJNAJWSA-N
XLogP8.17
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.77
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methylquinoline-4-carboxylate
CID 2122837
[2-[(2-Ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3998265
[2-(2-methylpropylamino)-2-oxoethyl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5825928
[2-(butylamino)-2-oxoethyl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5978544
[2-(4-carbamoylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 15944935
[2-(4-acetylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 15944938
(2-anilino-2-oxoethyl) (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 15945244
N-[(1S)-1-cyclohexylethyl]-3-[[4-(3,3-dimethylbutanoylamino)piperidin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 44536689
[2-(2-methylpropylamino)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 44825349
N-(3-isopropoxypropyl)-2-thien-2-ylquinoline-4-carboxamide
CID 15996637
[1-(2-cyanoanilino)-1-oxopropan-2-yl] (4E)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 5955282
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 15945266

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-tert-butyl-N-[(3-phenylmethoxycyclobutyl)methyl]-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxamide?
The IUPAC name of (4Z)-2-tert-butyl-N-[(3-phenylmethoxycyclobutyl)methyl]-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxamide (CID 167917897) is (4Z)-2-tert-butyl-N-[(3-phenylmethoxycyclobutyl)methyl]-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxamide.
What is the SMILES notation for (4Z)-2-tert-butyl-N-[(3-phenylmethoxycyclobutyl)methyl]-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxamide?
The canonical SMILES for (4Z)-2-tert-butyl-N-[(3-phenylmethoxycyclobutyl)methyl]-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxamide is CC(C)(C)C1C/C(=C/c2cccs2)c2nc3ccccc3c(C(=O)NCC3CC(OCc4ccccc4)C3)c2C1.
What is the InChIKey of (4Z)-2-tert-butyl-N-[(3-phenylmethoxycyclobutyl)methyl]-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxamide?
The InChIKey is RTTPQAABIBMDQE-PLRJNAJWSA-N. The full InChI is InChI=1S/C35H38N2O2S/c1-35(2,3)26-18-25(19-28-12-9-15-40-28)33-30(20-26)32(29-13-7-8-14-31(29)37-33)34(38)36-21-24-16-27(17-24)39-22-23-10-5-4-6-11-23/h4-15,19,24,26-27H,16-18,20-22H2,1-3H3,(H,36,38)/b25-19-.
What are the key properties of (4Z)-2-tert-butyl-N-[(3-phenylmethoxycyclobutyl)methyl]-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxamide?
(4Z)-2-tert-butyl-N-[(3-phenylmethoxycyclobutyl)methyl]-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxamide has a molecular weight of 550.77 g/mol, XLogP of 8.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-tert-butyl-N-[(3-phenylmethoxycyclobutyl)methyl]-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxamide is sourced from PubChem (CID 167917897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).