3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzamide

C14H18ClNO3 — CID 79040021

IUPAC3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2(O)CCOCC2)cc1Cl
InChIInChI=1S/C14H18ClNO3/c1-10-2-3-11(8-12(10)15)13(17)16-9-14(18)4-6-19-7-5-14/h2-3,8,18H,4-7,9H2,1H3,(H,16,17)
InChIKeyNSOVLBCCMRJCKB-UHFFFAOYSA-N
MW283.75 g/mol
LogP1.92
Rot. Bonds3

About 3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzamide

3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzamide (PubChem CID 79040021) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzamide
PubChem CID79040021
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2(O)CCOCC2)cc1Cl
InChIInChI=1S/C14H18ClNO3/c1-10-2-3-11(8-12(10)15)13(17)16-9-14(18)4-6-19-7-5-14/h2-3,8,18H,4-7,9H2,1H3,(H,16,17)
InChIKeyNSOVLBCCMRJCKB-UHFFFAOYSA-N
XLogP1.92
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzamide
CID 71989568
1-(3-chloro-4-methylphenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 78929604
4-amino-3,5-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 82833099
3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-4-methylbenzamide
CID 103954122
3-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzamide
CID 103849475
N-[(4-hydroxyoxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 79037313
N-[[1-(bromomethyl)cyclopropyl]methyl]-3-chloro-4-methylbenzamide
CID 115456438
2,5-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 71989539
4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzamide
CID 112702691
4-bromo-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 79039692
N-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 79038757
5-chloro-N-[(3-hydroxyoxolan-3-yl)methyl]-2-methylbenzamide
CID 113337983

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzamide?
The IUPAC name of 3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzamide (CID 79040021) is 3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzamide?
The canonical SMILES for 3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzamide is Cc1ccc(C(=O)NCC2(O)CCOCC2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzamide?
The InChIKey is NSOVLBCCMRJCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-10-2-3-11(8-12(10)15)13(17)16-9-14(18)4-6-19-7-5-14/h2-3,8,18H,4-7,9H2,1H3,(H,16,17).
What are the key properties of 3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzamide?
3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzamide has a molecular weight of 283.75 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzamide is sourced from PubChem (CID 79040021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).