methyl 2-butoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate

C21H31NO5 — CID 100756523

IUPACmethyl 2-butoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate
SMILESCCCCOc1ccc(NC(=O)C2(OC)CCCCCC2)cc1C(=O)OC
InChIInChI=1S/C21H31NO5/c1-4-5-14-27-18-11-10-16(15-17(18)19(23)25-2)22-20(24)21(26-3)12-8-6-7-9-13-21/h10-11,15H,4-9,12-14H2,1-3H3,(H,22,24)
InChIKeyKVDKSJOLQJAFRK-UHFFFAOYSA-N
MW377.48 g/mol
LogP4.33
Rot. Bonds8

About methyl 2-butoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate

methyl 2-butoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate (PubChem CID 100756523) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is methyl 2-butoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-butoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate
PubChem CID100756523
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Namemethyl 2-butoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate
SMILESCCCCOc1ccc(NC(=O)C2(OC)CCCCCC2)cc1C(=O)OC
InChIInChI=1S/C21H31NO5/c1-4-5-14-27-18-11-10-16(15-17(18)19(23)25-2)22-20(24)21(26-3)12-8-6-7-9-13-21/h10-11,15H,4-9,12-14H2,1-3H3,(H,22,24)
InChIKeyKVDKSJOLQJAFRK-UHFFFAOYSA-N
XLogP4.33
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-butoxy-5-[(1-methylcyclopentanecarbonyl)amino]benzoate
CID 100751768
ethyl 2-butoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate
CID 100762133
methyl 2-ethoxy-5-[(1-propoxycyclopentanecarbonyl)amino]benzoate
CID 100766696
methyl 2-ethoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate
CID 100762098
methyl 5-[(1-methoxy-3-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate
CID 133229890
ethyl 2-butoxy-5-[(1-methoxy-4-methylcyclohexanecarbonyl)amino]benzoate
CID 100757676
N-(4-butoxyphenyl)-1-methoxycyclohexane-1-carboxamide
CID 100703561
methyl 2-ethoxy-5-[(1-ethoxycyclopentanecarbonyl)amino]benzoate
CID 100761596
ethyl 2-methoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate
CID 100756528
methyl 2-(difluoromethoxy)-5-[(1-methoxycyclopentanecarbonyl)amino]benzoate
CID 166300938
N-(6-butoxy-3-pyridinyl)-1-methoxycyclopentane-1-carboxamide
CID 100775055
methyl 2-ethoxy-5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]benzoate
CID 100756804

Frequently Asked Questions

What is the IUPAC name of methyl 2-butoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate?
The IUPAC name of methyl 2-butoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate (CID 100756523) is methyl 2-butoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-butoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate?
The canonical SMILES for methyl 2-butoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate is CCCCOc1ccc(NC(=O)C2(OC)CCCCCC2)cc1C(=O)OC.
What is the InChIKey of methyl 2-butoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate?
The InChIKey is KVDKSJOLQJAFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/c1-4-5-14-27-18-11-10-16(15-17(18)19(23)25-2)22-20(24)21(26-3)12-8-6-7-9-13-21/h10-11,15H,4-9,12-14H2,1-3H3,(H,22,24).
What are the key properties of methyl 2-butoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate?
methyl 2-butoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate has a molecular weight of 377.48 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate is sourced from PubChem (CID 100756523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).