N-[(2S)-1-[4-(4-tert-butyl-4,5-dihydroimidazol-1-yl)phenyl]-3-hydroxypropan-2-yl]-3-chloro-4-propoxybenzamide

C26H34ClN3O3 — CID 70908519

IUPACN-[(2S)-1-[4-(4-tert-butyl-4,5-dihydroimidazol-1-yl)phenyl]-3-hydroxypropan-2-yl]-3-chloro-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N[C@H](CO)Cc2ccc(N3C=NC(C(C)(C)C)C3)cc2)cc1Cl
InChIInChI=1S/C26H34ClN3O3/c1-5-12-33-23-11-8-19(14-22(23)27)25(32)29-20(16-31)13-18-6-9-21(10-7-18)30-15-24(28-17-30)26(2,3)4/h6-11,14,17,20,24,31H,5,12-13,15-16H2,1-4H3,(H,29,32)/t20-,24?/m0/s1
InChIKeyIHYMEEFLLSQMQD-QHELBMECSA-N
MW472.03 g/mol
LogP4.73
Rot. Bonds9

About N-[(2S)-1-[4-(4-tert-butyl-4,5-dihydroimidazol-1-yl)phenyl]-3-hydroxypropan-2-yl]-3-chloro-4-propoxybenzamide

N-[(2S)-1-[4-(4-tert-butyl-4,5-dihydroimidazol-1-yl)phenyl]-3-hydroxypropan-2-yl]-3-chloro-4-propoxybenzamide (PubChem CID 70908519) has the molecular formula C26H34ClN3O3 and a molecular weight of 472.03 g/mol. Its IUPAC name is N-[(2S)-1-[4-(4-tert-butyl-4,5-dihydroimidazol-1-yl)phenyl]-3-hydroxypropan-2-yl]-3-chloro-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(4-tert-butyl-4,5-dihydroimidazol-1-yl)phenyl]-3-hydroxypropan-2-yl]-3-chloro-4-propoxybenzamide
PubChem CID70908519
Molecular FormulaC26H34ClN3O3
Molecular Weight472.03 g/mol
Exact Mass471.23
IUPAC NameN-[(2S)-1-[4-(4-tert-butyl-4,5-dihydroimidazol-1-yl)phenyl]-3-hydroxypropan-2-yl]-3-chloro-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N[C@H](CO)Cc2ccc(N3C=NC(C(C)(C)C)C3)cc2)cc1Cl
InChIInChI=1S/C26H34ClN3O3/c1-5-12-33-23-11-8-19(14-22(23)27)25(32)29-20(16-31)13-18-6-9-21(10-7-18)30-15-24(28-17-30)26(2,3)4/h6-11,14,17,20,24,31H,5,12-13,15-16H2,1-4H3,(H,29,32)/t20-,24?/m0/s1
InChIKeyIHYMEEFLLSQMQD-QHELBMECSA-N
XLogP4.73
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.03
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(4-tert-butyl-4,5-dihydroimidazol-1-yl)phenyl]-3-hydroxypropan-2-yl]-3-chloro-4-propoxybenzamide?
The IUPAC name of N-[(2S)-1-[4-(4-tert-butyl-4,5-dihydroimidazol-1-yl)phenyl]-3-hydroxypropan-2-yl]-3-chloro-4-propoxybenzamide (CID 70908519) is N-[(2S)-1-[4-(4-tert-butyl-4,5-dihydroimidazol-1-yl)phenyl]-3-hydroxypropan-2-yl]-3-chloro-4-propoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[4-(4-tert-butyl-4,5-dihydroimidazol-1-yl)phenyl]-3-hydroxypropan-2-yl]-3-chloro-4-propoxybenzamide?
The canonical SMILES for N-[(2S)-1-[4-(4-tert-butyl-4,5-dihydroimidazol-1-yl)phenyl]-3-hydroxypropan-2-yl]-3-chloro-4-propoxybenzamide is CCCOc1ccc(C(=O)N[C@H](CO)Cc2ccc(N3C=NC(C(C)(C)C)C3)cc2)cc1Cl.
What is the InChIKey of N-[(2S)-1-[4-(4-tert-butyl-4,5-dihydroimidazol-1-yl)phenyl]-3-hydroxypropan-2-yl]-3-chloro-4-propoxybenzamide?
The InChIKey is IHYMEEFLLSQMQD-QHELBMECSA-N. The full InChI is InChI=1S/C26H34ClN3O3/c1-5-12-33-23-11-8-19(14-22(23)27)25(32)29-20(16-31)13-18-6-9-21(10-7-18)30-15-24(28-17-30)26(2,3)4/h6-11,14,17,20,24,31H,5,12-13,15-16H2,1-4H3,(H,29,32)/t20-,24?/m0/s1.
What are the key properties of N-[(2S)-1-[4-(4-tert-butyl-4,5-dihydroimidazol-1-yl)phenyl]-3-hydroxypropan-2-yl]-3-chloro-4-propoxybenzamide?
N-[(2S)-1-[4-(4-tert-butyl-4,5-dihydroimidazol-1-yl)phenyl]-3-hydroxypropan-2-yl]-3-chloro-4-propoxybenzamide has a molecular weight of 472.03 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(4-tert-butyl-4,5-dihydroimidazol-1-yl)phenyl]-3-hydroxypropan-2-yl]-3-chloro-4-propoxybenzamide is sourced from PubChem (CID 70908519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).