methyl 5-amino-3-chloro-2-[2-(cyclopropanecarbonylamino)ethylamino]benzoate

C14H18ClN3O3 — CID 107196734

IUPACmethyl 5-amino-3-chloro-2-[2-(cyclopropanecarbonylamino)ethylamino]benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1NCCNC(=O)C1CC1
InChIInChI=1S/C14H18ClN3O3/c1-21-14(20)10-6-9(16)7-11(15)12(10)17-4-5-18-13(19)8-2-3-8/h6-8,17H,2-5,16H2,1H3,(H,18,19)
InChIKeyQNCWMQHLPOWVBY-UHFFFAOYSA-N
MW311.77 g/mol
LogP1.65
Rot. Bonds6

About methyl 5-amino-3-chloro-2-[2-(cyclopropanecarbonylamino)ethylamino]benzoate

methyl 5-amino-3-chloro-2-[2-(cyclopropanecarbonylamino)ethylamino]benzoate (PubChem CID 107196734) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-[2-(cyclopropanecarbonylamino)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-[2-(cyclopropanecarbonylamino)ethylamino]benzoate
PubChem CID107196734
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Namemethyl 5-amino-3-chloro-2-[2-(cyclopropanecarbonylamino)ethylamino]benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1NCCNC(=O)C1CC1
InChIInChI=1S/C14H18ClN3O3/c1-21-14(20)10-6-9(16)7-11(15)12(10)17-4-5-18-13(19)8-2-3-8/h6-8,17H,2-5,16H2,1H3,(H,18,19)
InChIKeyQNCWMQHLPOWVBY-UHFFFAOYSA-N
XLogP1.65
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate
CID 107195444
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CID 107195482
methyl 5-amino-3-chloro-2-[(1-methylcyclopropyl)methylamino]benzoate
CID 114101734
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methyl 5-amino-3-chloro-2-(1,4-dioxan-2-ylmethylamino)benzoate
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methyl 5-amino-3-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzoate
CID 107196914
methyl 5-amino-3-chloro-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 107196358
methyl 5-amino-3-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzoate
CID 107195524
methyl 5-amino-3-chloro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoate
CID 106422565
methyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate
CID 107196135
5-amino-3-chloro-2-(2-cyclopropylethylamino)benzoic acid
CID 107196157
5-amino-3-chloro-2-(2-cyclopropylethylamino)benzamide
CID 107196156

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-[2-(cyclopropanecarbonylamino)ethylamino]benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-[2-(cyclopropanecarbonylamino)ethylamino]benzoate (CID 107196734) is methyl 5-amino-3-chloro-2-[2-(cyclopropanecarbonylamino)ethylamino]benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-[2-(cyclopropanecarbonylamino)ethylamino]benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-[2-(cyclopropanecarbonylamino)ethylamino]benzoate is COC(=O)c1cc(N)cc(Cl)c1NCCNC(=O)C1CC1.
What is the InChIKey of methyl 5-amino-3-chloro-2-[2-(cyclopropanecarbonylamino)ethylamino]benzoate?
The InChIKey is QNCWMQHLPOWVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-21-14(20)10-6-9(16)7-11(15)12(10)17-4-5-18-13(19)8-2-3-8/h6-8,17H,2-5,16H2,1H3,(H,18,19).
What are the key properties of methyl 5-amino-3-chloro-2-[2-(cyclopropanecarbonylamino)ethylamino]benzoate?
methyl 5-amino-3-chloro-2-[2-(cyclopropanecarbonylamino)ethylamino]benzoate has a molecular weight of 311.77 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-[2-(cyclopropanecarbonylamino)ethylamino]benzoate is sourced from PubChem (CID 107196734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).