ethyl 3-[[4-(piperidin-1-ylmethyl)piperidine-1-carbonyl]amino]benzoate

C21H31N3O3 — CID 6625829

IUPACethyl 3-[[4-(piperidin-1-ylmethyl)piperidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N2CCC(CN3CCCCC3)CC2)c1
InChIInChI=1S/C21H31N3O3/c1-2-27-20(25)18-7-6-8-19(15-18)22-21(26)24-13-9-17(10-14-24)16-23-11-4-3-5-12-23/h6-8,15,17H,2-5,9-14,16H2,1H3,(H,22,26)
InChIKeyVFNMZQOJCYJXJM-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.59
Rot. Bonds5

About ethyl 3-[[4-(piperidin-1-ylmethyl)piperidine-1-carbonyl]amino]benzoate

ethyl 3-[[4-(piperidin-1-ylmethyl)piperidine-1-carbonyl]amino]benzoate (PubChem CID 6625829) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is ethyl 3-[[4-(piperidin-1-ylmethyl)piperidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[4-(piperidin-1-ylmethyl)piperidine-1-carbonyl]amino]benzoate
PubChem CID6625829
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Nameethyl 3-[[4-(piperidin-1-ylmethyl)piperidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N2CCC(CN3CCCCC3)CC2)c1
InChIInChI=1S/C21H31N3O3/c1-2-27-20(25)18-7-6-8-19(15-18)22-21(26)24-13-9-17(10-14-24)16-23-11-4-3-5-12-23/h6-8,15,17H,2-5,9-14,16H2,1H3,(H,22,26)
InChIKeyVFNMZQOJCYJXJM-UHFFFAOYSA-N
XLogP3.59
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122076129
4-(azepan-1-ylmethyl)-N-(4-methylphenyl)piperidine-1-carboxamide
CID 20907581
ethyl 3-[2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]propanoylamino]benzoate
CID 53057988
ethyl 3-[[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidine-1-carbonyl]amino]benzoate
CID 59032949
methyl 3-(pyrrolidine-1-carbonylamino)benzoate
CID 39732853
ethyl 3-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 46774412
ethyl 3-[[1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]benzoate
CID 46604295
ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 20907559
ethyl 3-[[1-(2-fluorobenzoyl)piperidine-3-carbonyl]amino]benzoate
CID 50804505
4-(azepan-1-ylmethyl)-N-[2-methyl-5-(propanoylamino)phenyl]piperidine-1-carboxamide
CID 47041657
4-(azepan-1-ylmethyl)-N-(3-chloro-2-methylphenyl)piperidine-1-carboxamide
CID 20907587
4-(azepan-1-ylmethyl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]piperidine-1-carboxamide
CID 47041694

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(piperidin-1-ylmethyl)piperidine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[4-(piperidin-1-ylmethyl)piperidine-1-carbonyl]amino]benzoate (CID 6625829) is ethyl 3-[[4-(piperidin-1-ylmethyl)piperidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[4-(piperidin-1-ylmethyl)piperidine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[4-(piperidin-1-ylmethyl)piperidine-1-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)N2CCC(CN3CCCCC3)CC2)c1.
What is the InChIKey of ethyl 3-[[4-(piperidin-1-ylmethyl)piperidine-1-carbonyl]amino]benzoate?
The InChIKey is VFNMZQOJCYJXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-2-27-20(25)18-7-6-8-19(15-18)22-21(26)24-13-9-17(10-14-24)16-23-11-4-3-5-12-23/h6-8,15,17H,2-5,9-14,16H2,1H3,(H,22,26).
What are the key properties of ethyl 3-[[4-(piperidin-1-ylmethyl)piperidine-1-carbonyl]amino]benzoate?
ethyl 3-[[4-(piperidin-1-ylmethyl)piperidine-1-carbonyl]amino]benzoate has a molecular weight of 373.50 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(piperidin-1-ylmethyl)piperidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 6625829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).