methyl 5-[(1-carbamoylcycloheptyl)carbamoylamino]-2-chlorobenzoate

C17H22ClN3O4 — CID 72889670

IUPACmethyl 5-[(1-carbamoylcycloheptyl)carbamoylamino]-2-chlorobenzoate
SMILESCOC(=O)c1cc(NC(=O)NC2(C(N)=O)CCCCCC2)ccc1Cl
InChIInChI=1S/C17H22ClN3O4/c1-25-14(22)12-10-11(6-7-13(12)18)20-16(24)21-17(15(19)23)8-4-2-3-5-9-17/h6-7,10H,2-5,8-9H2,1H3,(H2,19,23)(H2,20,21,24)
InChIKeyXAESEDVUXKBWKC-UHFFFAOYSA-N
MW367.83 g/mol
LogP2.83
Rot. Bonds4

About methyl 5-[(1-carbamoylcycloheptyl)carbamoylamino]-2-chlorobenzoate

methyl 5-[(1-carbamoylcycloheptyl)carbamoylamino]-2-chlorobenzoate (PubChem CID 72889670) has the molecular formula C17H22ClN3O4 and a molecular weight of 367.83 g/mol. Its IUPAC name is methyl 5-[(1-carbamoylcycloheptyl)carbamoylamino]-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(1-carbamoylcycloheptyl)carbamoylamino]-2-chlorobenzoate
PubChem CID72889670
Molecular FormulaC17H22ClN3O4
Molecular Weight367.83 g/mol
Exact Mass367.13
IUPAC Namemethyl 5-[(1-carbamoylcycloheptyl)carbamoylamino]-2-chlorobenzoate
SMILESCOC(=O)c1cc(NC(=O)NC2(C(N)=O)CCCCCC2)ccc1Cl
InChIInChI=1S/C17H22ClN3O4/c1-25-14(22)12-10-11(6-7-13(12)18)20-16(24)21-17(15(19)23)8-4-2-3-5-9-17/h6-7,10H,2-5,8-9H2,1H3,(H2,19,23)(H2,20,21,24)
InChIKeyXAESEDVUXKBWKC-UHFFFAOYSA-N
XLogP2.83
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 5-[(1-carbamoylcycloheptyl)carbamoylamino]-2-chlorobenzoate with MolForge

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Related Compounds

methyl 2-chloro-5-[(4-chlorophenyl)carbamoylamino]benzoate
CID 84514488
2-[1-[2-(4-chloro-3-methoxycarbonylanilino)-2-oxoethyl]cyclohexyl]acetic acid
CID 56807913
1-[(4-chloro-3-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61468561
N-(1-carbamoylcyclohexyl)-2,5-dichlorobenzamide
CID 78903583
methyl 5-[(2-amino-1-methylcyclopentanecarbonyl)amino]-2-chlorobenzoate
CID 82764559
1-[(3-chloro-4-methylphenyl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 81164066
1-[(5-acetamido-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 119350557
methyl 4-[(1-aminocyclopentanecarbonyl)amino]-2-chlorobenzoate;hydrochloride
CID 119329511
methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate
CID 100601603
methyl 2-chloro-5-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]amino]benzoate
CID 37230490
1-[(2-chloro-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 107627959
methyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620923

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1-carbamoylcycloheptyl)carbamoylamino]-2-chlorobenzoate?
The IUPAC name of methyl 5-[(1-carbamoylcycloheptyl)carbamoylamino]-2-chlorobenzoate (CID 72889670) is methyl 5-[(1-carbamoylcycloheptyl)carbamoylamino]-2-chlorobenzoate.
What is the SMILES notation for methyl 5-[(1-carbamoylcycloheptyl)carbamoylamino]-2-chlorobenzoate?
The canonical SMILES for methyl 5-[(1-carbamoylcycloheptyl)carbamoylamino]-2-chlorobenzoate is COC(=O)c1cc(NC(=O)NC2(C(N)=O)CCCCCC2)ccc1Cl.
What is the InChIKey of methyl 5-[(1-carbamoylcycloheptyl)carbamoylamino]-2-chlorobenzoate?
The InChIKey is XAESEDVUXKBWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O4/c1-25-14(22)12-10-11(6-7-13(12)18)20-16(24)21-17(15(19)23)8-4-2-3-5-9-17/h6-7,10H,2-5,8-9H2,1H3,(H2,19,23)(H2,20,21,24).
What are the key properties of methyl 5-[(1-carbamoylcycloheptyl)carbamoylamino]-2-chlorobenzoate?
methyl 5-[(1-carbamoylcycloheptyl)carbamoylamino]-2-chlorobenzoate has a molecular weight of 367.83 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1-carbamoylcycloheptyl)carbamoylamino]-2-chlorobenzoate is sourced from PubChem (CID 72889670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).