N-(3-hydroxypropyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(1-phenylethyl)cyclobutane-1-carboxamide

C27H33N3O3 — CID 70791561

IUPACN-(3-hydroxypropyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(1-phenylethyl)cyclobutane-1-carboxamide
SMILESCOc1cc(C2CC(C(=O)N(CCCO)C(C)c3ccccc3)C2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H33N3O3/c1-19-17-29(18-28-19)25-11-10-22(16-26(25)33-3)23-14-24(15-23)27(32)30(12-7-13-31)20(2)21-8-5-4-6-9-21/h4-6,8-11,16-18,20,23-24,31H,7,12-15H2,1-3H3
InChIKeyFQVJIIABPWKBGQ-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.66
Rot. Bonds9

About N-(3-hydroxypropyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(1-phenylethyl)cyclobutane-1-carboxamide

N-(3-hydroxypropyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(1-phenylethyl)cyclobutane-1-carboxamide (PubChem CID 70791561) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(1-phenylethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(1-phenylethyl)cyclobutane-1-carboxamide
PubChem CID70791561
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC NameN-(3-hydroxypropyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(1-phenylethyl)cyclobutane-1-carboxamide
SMILESCOc1cc(C2CC(C(=O)N(CCCO)C(C)c3ccccc3)C2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H33N3O3/c1-19-17-29(18-28-19)25-11-10-22(16-26(25)33-3)23-14-24(15-23)27(32)30(12-7-13-31)20(2)21-8-5-4-6-9-21/h4-6,8-11,16-18,20,23-24,31H,7,12-15H2,1-3H3
InChIKeyFQVJIIABPWKBGQ-UHFFFAOYSA-N
XLogP4.66
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(1-phenylethyl)cyclobutane-1-carboxamide?
The IUPAC name of N-(3-hydroxypropyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(1-phenylethyl)cyclobutane-1-carboxamide (CID 70791561) is N-(3-hydroxypropyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(1-phenylethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-(3-hydroxypropyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(1-phenylethyl)cyclobutane-1-carboxamide?
The canonical SMILES for N-(3-hydroxypropyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(1-phenylethyl)cyclobutane-1-carboxamide is COc1cc(C2CC(C(=O)N(CCCO)C(C)c3ccccc3)C2)ccc1-n1cnc(C)c1.
What is the InChIKey of N-(3-hydroxypropyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(1-phenylethyl)cyclobutane-1-carboxamide?
The InChIKey is FQVJIIABPWKBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-19-17-29(18-28-19)25-11-10-22(16-26(25)33-3)23-14-24(15-23)27(32)30(12-7-13-31)20(2)21-8-5-4-6-9-21/h4-6,8-11,16-18,20,23-24,31H,7,12-15H2,1-3H3.
What are the key properties of N-(3-hydroxypropyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(1-phenylethyl)cyclobutane-1-carboxamide?
N-(3-hydroxypropyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(1-phenylethyl)cyclobutane-1-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(1-phenylethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 70791561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).