4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-chlorobenzoic acid

C14H17ClN2O4 — CID 115439486

IUPAC4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-chlorobenzoic acid
SMILESNCC1(C(=O)Nc2ccc(C(=O)O)c(Cl)c2)CCOCC1
InChIInChI=1S/C14H17ClN2O4/c15-11-7-9(1-2-10(11)12(18)19)17-13(20)14(8-16)3-5-21-6-4-14/h1-2,7H,3-6,8,16H2,(H,17,20)(H,18,19)
InChIKeyWWSIVDWROYVXJT-UHFFFAOYSA-N
MW312.75 g/mol
LogP1.73
Rot. Bonds4

About 4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-chlorobenzoic acid

4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-chlorobenzoic acid (PubChem CID 115439486) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-chlorobenzoic acid
PubChem CID115439486
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-chlorobenzoic acid
SMILESNCC1(C(=O)Nc2ccc(C(=O)O)c(Cl)c2)CCOCC1
InChIInChI=1S/C14H17ClN2O4/c15-11-7-9(1-2-10(11)12(18)19)17-13(20)14(8-16)3-5-21-6-4-14/h1-2,7H,3-6,8,16H2,(H,17,20)(H,18,19)
InChIKeyWWSIVDWROYVXJT-UHFFFAOYSA-N
XLogP1.73
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-2-chlorobenzoic acid
CID 115435206
4-(aminomethyl)-N-[3-chloro-4-(methylcarbamoyl)phenyl]oxane-4-carboxamide
CID 120926896
4-(aminomethyl)-N-(3-carbamoyl-4-chlorophenyl)oxane-4-carboxamide;hydrochloride
CID 120922590
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-chlorobenzoic acid
CID 115439349
4-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120922768
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-chlorobenzoic acid
CID 115439336
4-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120917692
2-chloro-4-[(1-ethylcyclobutanecarbonyl)amino]benzoic acid
CID 119178935
4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide
CID 113310082
4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride
CID 120920865
4-(aminomethyl)-N-[4-(dimethylcarbamoyl)-3-methylphenyl]oxane-4-carboxamide;hydrochloride
CID 120934587
5-[[4-(aminomethyl)oxane-4-carbonyl]amino]pyridine-2-carboxylic acid
CID 115439810

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-chlorobenzoic acid?
The IUPAC name of 4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-chlorobenzoic acid (CID 115439486) is 4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-chlorobenzoic acid?
The canonical SMILES for 4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-chlorobenzoic acid is NCC1(C(=O)Nc2ccc(C(=O)O)c(Cl)c2)CCOCC1.
What is the InChIKey of 4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-chlorobenzoic acid?
The InChIKey is WWSIVDWROYVXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c15-11-7-9(1-2-10(11)12(18)19)17-13(20)14(8-16)3-5-21-6-4-14/h1-2,7H,3-6,8,16H2,(H,17,20)(H,18,19).
What are the key properties of 4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-chlorobenzoic acid?
4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-chlorobenzoic acid has a molecular weight of 312.75 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-chlorobenzoic acid is sourced from PubChem (CID 115439486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).