ethyl 1-[[2-[4-(aminomethyl)-2-chlorophenyl]acetyl]amino]-4-ethylcyclohexane-1-carboxylate

C20H29ClN2O3 — CID 150642244

IUPACethyl 1-[[2-[4-(aminomethyl)-2-chlorophenyl]acetyl]amino]-4-ethylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)Cc2ccc(CN)cc2Cl)CCC(CC)CC1
InChIInChI=1S/C20H29ClN2O3/c1-3-14-7-9-20(10-8-14,19(25)26-4-2)23-18(24)12-16-6-5-15(13-22)11-17(16)21/h5-6,11,14H,3-4,7-10,12-13,22H2,1-2H3,(H,23,24)
InChIKeyJADSICCGQAFOEA-UHFFFAOYSA-N
MW380.92 g/mol
LogP3.36
Rot. Bonds7

About ethyl 1-[[2-[4-(aminomethyl)-2-chlorophenyl]acetyl]amino]-4-ethylcyclohexane-1-carboxylate

ethyl 1-[[2-[4-(aminomethyl)-2-chlorophenyl]acetyl]amino]-4-ethylcyclohexane-1-carboxylate (PubChem CID 150642244) has the molecular formula C20H29ClN2O3 and a molecular weight of 380.92 g/mol. Its IUPAC name is ethyl 1-[[2-[4-(aminomethyl)-2-chlorophenyl]acetyl]amino]-4-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-[4-(aminomethyl)-2-chlorophenyl]acetyl]amino]-4-ethylcyclohexane-1-carboxylate
PubChem CID150642244
Molecular FormulaC20H29ClN2O3
Molecular Weight380.92 g/mol
Exact Mass380.19
IUPAC Nameethyl 1-[[2-[4-(aminomethyl)-2-chlorophenyl]acetyl]amino]-4-ethylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)Cc2ccc(CN)cc2Cl)CCC(CC)CC1
InChIInChI=1S/C20H29ClN2O3/c1-3-14-7-9-20(10-8-14,19(25)26-4-2)23-18(24)12-16-6-5-15(13-22)11-17(16)21/h5-6,11,14H,3-4,7-10,12-13,22H2,1-2H3,(H,23,24)
InChIKeyJADSICCGQAFOEA-UHFFFAOYSA-N
XLogP3.36
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-[4-(aminomethyl)-2-chlorophenyl]acetyl]amino]-4-ethylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[[2-[4-(aminomethyl)-2-chlorophenyl]acetyl]amino]-4-ethylcyclohexane-1-carboxylate (CID 150642244) is ethyl 1-[[2-[4-(aminomethyl)-2-chlorophenyl]acetyl]amino]-4-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[2-[4-(aminomethyl)-2-chlorophenyl]acetyl]amino]-4-ethylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[[2-[4-(aminomethyl)-2-chlorophenyl]acetyl]amino]-4-ethylcyclohexane-1-carboxylate is CCOC(=O)C1(NC(=O)Cc2ccc(CN)cc2Cl)CCC(CC)CC1.
What is the InChIKey of ethyl 1-[[2-[4-(aminomethyl)-2-chlorophenyl]acetyl]amino]-4-ethylcyclohexane-1-carboxylate?
The InChIKey is JADSICCGQAFOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O3/c1-3-14-7-9-20(10-8-14,19(25)26-4-2)23-18(24)12-16-6-5-15(13-22)11-17(16)21/h5-6,11,14H,3-4,7-10,12-13,22H2,1-2H3,(H,23,24).
What are the key properties of ethyl 1-[[2-[4-(aminomethyl)-2-chlorophenyl]acetyl]amino]-4-ethylcyclohexane-1-carboxylate?
ethyl 1-[[2-[4-(aminomethyl)-2-chlorophenyl]acetyl]amino]-4-ethylcyclohexane-1-carboxylate has a molecular weight of 380.92 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-[4-(aminomethyl)-2-chlorophenyl]acetyl]amino]-4-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 150642244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).