4-[(5-chloro-2-cyanoanilino)methyl]oxane-4-carboxamide

C14H16ClN3O2 — CID 122138597

IUPAC4-[(5-chloro-2-cyanoanilino)methyl]oxane-4-carboxamide
SMILESN#Cc1ccc(Cl)cc1NCC1(C(N)=O)CCOCC1
InChIInChI=1S/C14H16ClN3O2/c15-11-2-1-10(8-16)12(7-11)18-9-14(13(17)19)3-5-20-6-4-14/h1-2,7,18H,3-6,9H2,(H2,17,19)
InChIKeySVMRAQHXFAGHKO-UHFFFAOYSA-N
MW293.75 g/mol
LogP1.91
Rot. Bonds4

About 4-[(5-chloro-2-cyanoanilino)methyl]oxane-4-carboxamide

4-[(5-chloro-2-cyanoanilino)methyl]oxane-4-carboxamide (PubChem CID 122138597) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is 4-[(5-chloro-2-cyanoanilino)methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[(5-chloro-2-cyanoanilino)methyl]oxane-4-carboxamide
PubChem CID122138597
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name4-[(5-chloro-2-cyanoanilino)methyl]oxane-4-carboxamide
SMILESN#Cc1ccc(Cl)cc1NCC1(C(N)=O)CCOCC1
InChIInChI=1S/C14H16ClN3O2/c15-11-2-1-10(8-16)12(7-11)18-9-14(13(17)19)3-5-20-6-4-14/h1-2,7,18H,3-6,9H2,(H2,17,19)
InChIKeySVMRAQHXFAGHKO-UHFFFAOYSA-N
XLogP1.91
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-chloro-2-cyanoanilino)oxane-4-carboxylic acid
CID 115292193
4-chloro-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 115669087
3-(5-chloro-2-cyanoanilino)oxolane-3-carboxylic acid
CID 64889069
4-chloro-2-[(2-morpholin-4-yl-2-oxoethyl)amino]benzonitrile
CID 60723145
4-(4-chloro-2-cyanoanilino)oxane-4-carboxylic acid
CID 115292195
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-4-chlorobenzonitrile
CID 154860358
4-[[(3-chloro-4-pyridinyl)amino]methyl]oxane-4-carboxamide
CID 84595497
4-chloro-2-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile
CID 107268962
3-(5-chloro-2-cyanoanilino)-2-hydroxypropanamide
CID 106170864
2-(5-chloro-2-cyanoanilino)acetic acid
CID 63081728
1-(aminomethyl)-N-(5-chloro-2-cyanophenyl)cyclopentane-1-carboxamide
CID 115434808
5-chloro-2-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848172

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-cyanoanilino)methyl]oxane-4-carboxamide?
The IUPAC name of 4-[(5-chloro-2-cyanoanilino)methyl]oxane-4-carboxamide (CID 122138597) is 4-[(5-chloro-2-cyanoanilino)methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[(5-chloro-2-cyanoanilino)methyl]oxane-4-carboxamide?
The canonical SMILES for 4-[(5-chloro-2-cyanoanilino)methyl]oxane-4-carboxamide is N#Cc1ccc(Cl)cc1NCC1(C(N)=O)CCOCC1.
What is the InChIKey of 4-[(5-chloro-2-cyanoanilino)methyl]oxane-4-carboxamide?
The InChIKey is SVMRAQHXFAGHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c15-11-2-1-10(8-16)12(7-11)18-9-14(13(17)19)3-5-20-6-4-14/h1-2,7,18H,3-6,9H2,(H2,17,19).
What are the key properties of 4-[(5-chloro-2-cyanoanilino)methyl]oxane-4-carboxamide?
4-[(5-chloro-2-cyanoanilino)methyl]oxane-4-carboxamide has a molecular weight of 293.75 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-cyanoanilino)methyl]oxane-4-carboxamide is sourced from PubChem (CID 122138597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).