N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide

C16H18ClNO3 — CID 131915045

IUPACN-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCC1=C(C(=O)NCC2(c3ccc(Cl)cc3)CC2)OCCO1
InChIInChI=1S/C16H18ClNO3/c1-11-14(21-9-8-20-11)15(19)18-10-16(6-7-16)12-2-4-13(17)5-3-12/h2-5H,6-10H2,1H3,(H,18,19)
InChIKeyMMOPAZXVDOLGKU-UHFFFAOYSA-N
MW307.78 g/mol
LogP2.77
Rot. Bonds4

About N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide

N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 131915045) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID131915045
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC NameN-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCC1=C(C(=O)NCC2(c3ccc(Cl)cc3)CC2)OCCO1
InChIInChI=1S/C16H18ClNO3/c1-11-14(21-9-8-20-11)15(19)18-10-16(6-7-16)12-2-4-13(17)5-3-12/h2-5H,6-10H2,1H3,(H,18,19)
InChIKeyMMOPAZXVDOLGKU-UHFFFAOYSA-N
XLogP2.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2-methylbenzamide
CID 27449030
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2-(methylamino)acetamide
CID 119749418
N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-fluorobenzamide
CID 42265696
4-(aminomethyl)-N-[[1-(4-chlorophenyl)cyclopropyl]methyl]benzamide
CID 119317231
N-[[1-(4-chlorophenyl)cyclopropyl]methyl]thiophene-2-carboxamide
CID 42265711
N-[[1-(4-chlorophenyl)cyclopropyl]methyl]morpholine-4-carboxamide
CID 113214436
4-chloro-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 40617546
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-cyclopropylurea
CID 113090728
1-amino-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]cyclopropane-1-carboxamide
CID 119749400
N-[[1-(4-chlorophenyl)cyclopropyl]methyl]pyridine-3-carboxamide
CID 113090713
N-[[1-(4-chlorophenyl)cyclopropyl]methyl]oxolane-2-carboxamide
CID 113090708
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 56819138

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 131915045) is N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide is CC1=C(C(=O)NCC2(c3ccc(Cl)cc3)CC2)OCCO1.
What is the InChIKey of N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is MMOPAZXVDOLGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-11-14(21-9-8-20-11)15(19)18-10-16(6-7-16)12-2-4-13(17)5-3-12/h2-5H,6-10H2,1H3,(H,18,19).
What are the key properties of N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 307.78 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 131915045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).