3-[2-tert-butyl-4-(4,5-dihydro-1H-imidazol-2-ylcarbamoyl)anilino]-2-chloro-N-(1-methylcyclopropyl)benzamide

C25H30ClN5O2 — CID 155586873

IUPAC3-[2-tert-butyl-4-(4,5-dihydro-1H-imidazol-2-ylcarbamoyl)anilino]-2-chloro-N-(1-methylcyclopropyl)benzamide
SMILESCC1(NC(=O)c2cccc(Nc3ccc(C(=O)NC4=NCCN4)cc3C(C)(C)C)c2Cl)CC1
InChIInChI=1S/C25H30ClN5O2/c1-24(2,3)17-14-15(21(32)30-23-27-12-13-28-23)8-9-18(17)29-19-7-5-6-16(20(19)26)22(33)31-25(4)10-11-25/h5-9,14,29H,10-13H2,1-4H3,(H,31,33)(H2,27,28,30,32)
InChIKeyYRJLLONAOZHLNF-UHFFFAOYSA-N
MW468.00 g/mol
LogP4.35
Rot. Bonds5

About 3-[2-tert-butyl-4-(4,5-dihydro-1H-imidazol-2-ylcarbamoyl)anilino]-2-chloro-N-(1-methylcyclopropyl)benzamide

3-[2-tert-butyl-4-(4,5-dihydro-1H-imidazol-2-ylcarbamoyl)anilino]-2-chloro-N-(1-methylcyclopropyl)benzamide (PubChem CID 155586873) has the molecular formula C25H30ClN5O2 and a molecular weight of 468.00 g/mol. Its IUPAC name is 3-[2-tert-butyl-4-(4,5-dihydro-1H-imidazol-2-ylcarbamoyl)anilino]-2-chloro-N-(1-methylcyclopropyl)benzamide.

Molecular Properties

Compound Name3-[2-tert-butyl-4-(4,5-dihydro-1H-imidazol-2-ylcarbamoyl)anilino]-2-chloro-N-(1-methylcyclopropyl)benzamide
PubChem CID155586873
Molecular FormulaC25H30ClN5O2
Molecular Weight468.00 g/mol
Exact Mass467.21
IUPAC Name3-[2-tert-butyl-4-(4,5-dihydro-1H-imidazol-2-ylcarbamoyl)anilino]-2-chloro-N-(1-methylcyclopropyl)benzamide
SMILESCC1(NC(=O)c2cccc(Nc3ccc(C(=O)NC4=NCCN4)cc3C(C)(C)C)c2Cl)CC1
InChIInChI=1S/C25H30ClN5O2/c1-24(2,3)17-14-15(21(32)30-23-27-12-13-28-23)8-9-18(17)29-19-7-5-6-16(20(19)26)22(33)31-25(4)10-11-25/h5-9,14,29H,10-13H2,1-4H3,(H,31,33)(H2,27,28,30,32)
InChIKeyYRJLLONAOZHLNF-UHFFFAOYSA-N
XLogP4.35
TPSA94.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-(3-methylbutyl)-3-[2-propan-2-yl-4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide
CID 153391609
4-[2-chloro-3-(morpholine-4-carbonyl)anilino]-N-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)-3-propan-2-ylbenzamide
CID 153391600
4-[2-chloro-3-(3-methylmorpholine-4-carbonyl)anilino]-3-cyclopropyl-N-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)benzamide
CID 146295607
1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,4-dicarboxamide;hydrochloride
CID 44531712
3-cyclopropyl-N-(4,5-dihydro-1H-imidazol-2-yl)-4-[3-[2-(oxan-4-yl)ethylcarbamoyl]anilino]benzamide
CID 155586831
N-(4,5-dihydro-1H-imidazol-2-yl)-2,6-diethylbenzamide
CID 70450400
2,3-dichloro-N-(3-methylpyrrolidin-3-yl)benzamide
CID 107422948
N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;3,4-dihydroxybenzoic acid
CID 146265325
3-chloro-4-hydroxy-N-(4-methylpiperidin-4-yl)benzamide
CID 114696153
4-[3-[(1-methylcyclopropyl)carbamoyl]anilino]-3-methylsulfonyl-N-(6-oxo-1H-pyrimidin-2-yl)benzamide
CID 175160076
N-(1-methylcyclopropyl)cinnoline-6-carboxamide
CID 118330508
4-bromo-N-(1-methylcyclopropyl)-3-(trifluoromethyl)benzamide
CID 113264596

Frequently Asked Questions

What is the IUPAC name of 3-[2-tert-butyl-4-(4,5-dihydro-1H-imidazol-2-ylcarbamoyl)anilino]-2-chloro-N-(1-methylcyclopropyl)benzamide?
The IUPAC name of 3-[2-tert-butyl-4-(4,5-dihydro-1H-imidazol-2-ylcarbamoyl)anilino]-2-chloro-N-(1-methylcyclopropyl)benzamide (CID 155586873) is 3-[2-tert-butyl-4-(4,5-dihydro-1H-imidazol-2-ylcarbamoyl)anilino]-2-chloro-N-(1-methylcyclopropyl)benzamide.
What is the SMILES notation for 3-[2-tert-butyl-4-(4,5-dihydro-1H-imidazol-2-ylcarbamoyl)anilino]-2-chloro-N-(1-methylcyclopropyl)benzamide?
The canonical SMILES for 3-[2-tert-butyl-4-(4,5-dihydro-1H-imidazol-2-ylcarbamoyl)anilino]-2-chloro-N-(1-methylcyclopropyl)benzamide is CC1(NC(=O)c2cccc(Nc3ccc(C(=O)NC4=NCCN4)cc3C(C)(C)C)c2Cl)CC1.
What is the InChIKey of 3-[2-tert-butyl-4-(4,5-dihydro-1H-imidazol-2-ylcarbamoyl)anilino]-2-chloro-N-(1-methylcyclopropyl)benzamide?
The InChIKey is YRJLLONAOZHLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O2/c1-24(2,3)17-14-15(21(32)30-23-27-12-13-28-23)8-9-18(17)29-19-7-5-6-16(20(19)26)22(33)31-25(4)10-11-25/h5-9,14,29H,10-13H2,1-4H3,(H,31,33)(H2,27,28,30,32).
What are the key properties of 3-[2-tert-butyl-4-(4,5-dihydro-1H-imidazol-2-ylcarbamoyl)anilino]-2-chloro-N-(1-methylcyclopropyl)benzamide?
3-[2-tert-butyl-4-(4,5-dihydro-1H-imidazol-2-ylcarbamoyl)anilino]-2-chloro-N-(1-methylcyclopropyl)benzamide has a molecular weight of 468.00 g/mol, XLogP of 4.35, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-tert-butyl-4-(4,5-dihydro-1H-imidazol-2-ylcarbamoyl)anilino]-2-chloro-N-(1-methylcyclopropyl)benzamide is sourced from PubChem (CID 155586873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).