ethyl 4-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoate;hydrochloride

C16H23ClN2O3 — CID 119746512

IUPACethyl 4-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(CNC(=O)CNCC2CC2)cc1.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-2-21-16(20)14-7-5-13(6-8-14)10-18-15(19)11-17-9-12-3-4-12;/h5-8,12,17H,2-4,9-11H2,1H3,(H,18,19);1H
InChIKeyPGMREMHMEJCQPP-UHFFFAOYSA-N
MW326.82 g/mol
LogP1.90
Rot. Bonds8

About ethyl 4-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoate;hydrochloride

ethyl 4-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoate;hydrochloride (PubChem CID 119746512) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is ethyl 4-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoate;hydrochloride
PubChem CID119746512
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Nameethyl 4-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(CNC(=O)CNCC2CC2)cc1.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-2-21-16(20)14-7-5-13(6-8-14)10-18-15(19)11-17-9-12-3-4-12;/h5-8,12,17H,2-4,9-11H2,1H3,(H,18,19);1H
InChIKeyPGMREMHMEJCQPP-UHFFFAOYSA-N
XLogP1.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]-N,N-dimethylbenzamide
CID 119701720
N-[4-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]butanamide;hydrochloride
CID 119723609
N-[(4-chlorophenyl)methyl]-2-(cyclopropylmethylamino)acetamide
CID 54925408
2-(cyclopropylmethylamino)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]acetamide;hydrochloride
CID 119753123
2-(cyclopropylmethylamino)-N-[(4-phenoxyphenyl)methyl]acetamide;hydrochloride
CID 119725146
2-(cyclopropylmethylamino)-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide;dihydrochloride
CID 119845098
ethyl 3-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(ethylamino)benzoate;hydrochloride
CID 119672274
ethyl 4-[(4-aminopentanoylamino)methyl]benzoate
CID 120561148
ethyl 4-[(4-aminobutanoylamino)methyl]benzoate
CID 119302074
2-(cyclopropylmethylamino)-N-[[4-(2-methoxyethoxy)phenyl]methyl]acetamide
CID 119723266
2-(cyclopropylmethylamino)-N-[(3-methylphenyl)methyl]acetamide
CID 60915187
ethyl 4-(cyclopropylmethylamino)benzoate
CID 43654962

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoate;hydrochloride?
The IUPAC name of ethyl 4-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoate;hydrochloride (CID 119746512) is ethyl 4-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoate;hydrochloride.
What is the SMILES notation for ethyl 4-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoate;hydrochloride?
The canonical SMILES for ethyl 4-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoate;hydrochloride is CCOC(=O)c1ccc(CNC(=O)CNCC2CC2)cc1.Cl.
What is the InChIKey of ethyl 4-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoate;hydrochloride?
The InChIKey is PGMREMHMEJCQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3.ClH/c1-2-21-16(20)14-7-5-13(6-8-14)10-18-15(19)11-17-9-12-3-4-12;/h5-8,12,17H,2-4,9-11H2,1H3,(H,18,19);1H.
What are the key properties of ethyl 4-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoate;hydrochloride?
ethyl 4-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoate;hydrochloride has a molecular weight of 326.82 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoate;hydrochloride is sourced from PubChem (CID 119746512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).