3-[[1-[4-(cyclopropanecarbonylamino)phenyl]ethylamino]methyl]benzoic acid

C20H22N2O3 — CID 122030150

IUPAC3-[[1-[4-(cyclopropanecarbonylamino)phenyl]ethylamino]methyl]benzoic acid
SMILESCC(NCc1cccc(C(=O)O)c1)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C20H22N2O3/c1-13(21-12-14-3-2-4-17(11-14)20(24)25)15-7-9-18(10-8-15)22-19(23)16-5-6-16/h2-4,7-11,13,16,21H,5-6,12H2,1H3,(H,22,23)(H,24,25)
InChIKeyAZHXWAHLCCVZKT-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.58
Rot. Bonds7

About 3-[[1-[4-(cyclopropanecarbonylamino)phenyl]ethylamino]methyl]benzoic acid

3-[[1-[4-(cyclopropanecarbonylamino)phenyl]ethylamino]methyl]benzoic acid (PubChem CID 122030150) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[[1-[4-(cyclopropanecarbonylamino)phenyl]ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-[4-(cyclopropanecarbonylamino)phenyl]ethylamino]methyl]benzoic acid
PubChem CID122030150
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name3-[[1-[4-(cyclopropanecarbonylamino)phenyl]ethylamino]methyl]benzoic acid
SMILESCC(NCc1cccc(C(=O)O)c1)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C20H22N2O3/c1-13(21-12-14-3-2-4-17(11-14)20(24)25)15-7-9-18(10-8-15)22-19(23)16-5-6-16/h2-4,7-11,13,16,21H,5-6,12H2,1H3,(H,22,23)(H,24,25)
InChIKeyAZHXWAHLCCVZKT-UHFFFAOYSA-N
XLogP3.58
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[1-[(6-methoxynaphthalen-2-yl)methylamino]ethyl]phenyl]cyclopropanecarboxamide
CID 47025390
3-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid
CID 103258914
N-[4-[1-(benzylcarbamoylamino)ethyl]phenyl]cyclopropanecarboxamide
CID 46584043
N-[4-[(1R)-1-[(2,5-difluorophenyl)methylamino]ethyl]phenyl]cyclopropanecarboxamide
CID 94193646
3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 103258711
3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid
CID 103241329
N-[4-[1-[(2,4-difluorophenyl)methylamino]ethyl]phenyl]cyclopropanecarboxamide
CID 47025388
N-[4-[1-(methylamino)ethyl]phenyl]cyclopropanecarboxamide
CID 43507625
3-[[[(1S)-1-phenylethyl]amino]methyl]benzamide
CID 28564891
N-[4-[1-[(5-phenyl-1H-imidazol-2-yl)methylamino]ethyl]phenyl]cyclopropanecarboxamide
CID 119128161
N-[4-[1-[[3-(2-methylpropoxy)phenyl]methylcarbamoylamino]ethyl]phenyl]cyclopropanecarboxamide
CID 60580885
ethane;N-(4-propan-2-ylphenyl)cyclopropanecarboxamide
CID 143709659

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-(cyclopropanecarbonylamino)phenyl]ethylamino]methyl]benzoic acid?
The IUPAC name of 3-[[1-[4-(cyclopropanecarbonylamino)phenyl]ethylamino]methyl]benzoic acid (CID 122030150) is 3-[[1-[4-(cyclopropanecarbonylamino)phenyl]ethylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-[4-(cyclopropanecarbonylamino)phenyl]ethylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[1-[4-(cyclopropanecarbonylamino)phenyl]ethylamino]methyl]benzoic acid is CC(NCc1cccc(C(=O)O)c1)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of 3-[[1-[4-(cyclopropanecarbonylamino)phenyl]ethylamino]methyl]benzoic acid?
The InChIKey is AZHXWAHLCCVZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-13(21-12-14-3-2-4-17(11-14)20(24)25)15-7-9-18(10-8-15)22-19(23)16-5-6-16/h2-4,7-11,13,16,21H,5-6,12H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-[[1-[4-(cyclopropanecarbonylamino)phenyl]ethylamino]methyl]benzoic acid?
3-[[1-[4-(cyclopropanecarbonylamino)phenyl]ethylamino]methyl]benzoic acid has a molecular weight of 338.41 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-(cyclopropanecarbonylamino)phenyl]ethylamino]methyl]benzoic acid is sourced from PubChem (CID 122030150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).