methyl 4-[[(3R)-1-cycloheptylpiperidin-3-yl]carbamoylamino]benzoate

C21H31N3O3 — CID 42393817

IUPACmethyl 4-[[(3R)-1-cycloheptylpiperidin-3-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N[C@@H]2CCCN(C3CCCCCC3)C2)cc1
InChIInChI=1S/C21H31N3O3/c1-27-20(25)16-10-12-17(13-11-16)22-21(26)23-18-7-6-14-24(15-18)19-8-4-2-3-5-9-19/h10-13,18-19H,2-9,14-15H2,1H3,(H2,22,23,26)/t18-/m1/s1
InChIKeyNNMBHXMHFLSFAM-GOSISDBHSA-N
MW373.50 g/mol
LogP3.78
Rot. Bonds4

About methyl 4-[[(3R)-1-cycloheptylpiperidin-3-yl]carbamoylamino]benzoate

methyl 4-[[(3R)-1-cycloheptylpiperidin-3-yl]carbamoylamino]benzoate (PubChem CID 42393817) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is methyl 4-[[(3R)-1-cycloheptylpiperidin-3-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3R)-1-cycloheptylpiperidin-3-yl]carbamoylamino]benzoate
PubChem CID42393817
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Namemethyl 4-[[(3R)-1-cycloheptylpiperidin-3-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N[C@@H]2CCCN(C3CCCCCC3)C2)cc1
InChIInChI=1S/C21H31N3O3/c1-27-20(25)16-10-12-17(13-11-16)22-21(26)23-18-7-6-14-24(15-18)19-8-4-2-3-5-9-19/h10-13,18-19H,2-9,14-15H2,1H3,(H2,22,23,26)/t18-/m1/s1
InChIKeyNNMBHXMHFLSFAM-GOSISDBHSA-N
XLogP3.78
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(3R)-1-cycloheptylpiperidin-3-yl]carbamoylamino]benzoate with MolForge

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Related Compounds

methyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate
CID 113104639
N-(1-cyclohexylpiperidin-3-yl)-2-[4-(propylcarbamoylamino)phenyl]acetamide
CID 86904322
methyl 4-[(4-methylcyclohexyl)carbamoylamino]benzoate
CID 17217884
4-(cyclooctylcarbamoylamino)benzoic acid
CID 61181422
methyl 4-[(4-tert-butylcyclohexyl)carbamoylamino]benzoate
CID 17217886
methyl 4-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942635
1-(1-cyclopropylpyrrolidin-3-yl)-3-phenylurea
CID 47816038
1-[(3R)-1-cycloheptylpiperidin-3-yl]-3-ethylurea
CID 42383897
methyl 4-[[(3S)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 40636618
4-(cyclohexylcarbamoylamino)-N-propan-2-ylbenzamide
CID 17180621
butyl 4-(cyclohexylcarbamoylamino)benzoate
CID 5108905
methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)carbamoylamino]benzoate
CID 118790178

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3R)-1-cycloheptylpiperidin-3-yl]carbamoylamino]benzoate?
The IUPAC name of methyl 4-[[(3R)-1-cycloheptylpiperidin-3-yl]carbamoylamino]benzoate (CID 42393817) is methyl 4-[[(3R)-1-cycloheptylpiperidin-3-yl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[[(3R)-1-cycloheptylpiperidin-3-yl]carbamoylamino]benzoate?
The canonical SMILES for methyl 4-[[(3R)-1-cycloheptylpiperidin-3-yl]carbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)N[C@@H]2CCCN(C3CCCCCC3)C2)cc1.
What is the InChIKey of methyl 4-[[(3R)-1-cycloheptylpiperidin-3-yl]carbamoylamino]benzoate?
The InChIKey is NNMBHXMHFLSFAM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-27-20(25)16-10-12-17(13-11-16)22-21(26)23-18-7-6-14-24(15-18)19-8-4-2-3-5-9-19/h10-13,18-19H,2-9,14-15H2,1H3,(H2,22,23,26)/t18-/m1/s1.
What are the key properties of methyl 4-[[(3R)-1-cycloheptylpiperidin-3-yl]carbamoylamino]benzoate?
methyl 4-[[(3R)-1-cycloheptylpiperidin-3-yl]carbamoylamino]benzoate has a molecular weight of 373.50 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3R)-1-cycloheptylpiperidin-3-yl]carbamoylamino]benzoate is sourced from PubChem (CID 42393817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).