4-[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]methyl]benzoic acid

C15H21N3O3 — CID 65347580

IUPAC4-[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]methyl]benzoic acid
SMILESNC(=O)CN1CCC(NCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C15H21N3O3/c16-14(19)10-18-7-5-13(6-8-18)17-9-11-1-3-12(4-2-11)15(20)21/h1-4,13,17H,5-10H2,(H2,16,19)(H,20,21)
InChIKeyCHGKZJQFMCXLRR-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.42
Rot. Bonds6

About 4-[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]methyl]benzoic acid

4-[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]methyl]benzoic acid (PubChem CID 65347580) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]methyl]benzoic acid
PubChem CID65347580
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name4-[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]methyl]benzoic acid
SMILESNC(=O)CN1CCC(NCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C15H21N3O3/c16-14(19)10-18-7-5-13(6-8-18)17-9-11-1-3-12(4-2-11)15(20)21/h1-4,13,17H,5-10H2,(H2,16,19)(H,20,21)
InChIKeyCHGKZJQFMCXLRR-UHFFFAOYSA-N
XLogP0.42
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid
CID 22501789
2-[4-[(3-hydroxyphenyl)methylamino]piperidin-1-yl]acetamide
CID 43746822
4-[[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]methyl]benzamide
CID 119107058
2-[4-[(4-bromo-3-chlorophenyl)methylamino]piperidin-1-yl]acetamide
CID 103581535
4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
CID 17158513
4-[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid
CID 122031321
4-[(oxan-4-ylamino)methyl]benzoic acid
CID 55049124
4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzoic acid
CID 55049267
2-[4-[(2-aminophenyl)methylamino]piperidin-1-yl]acetamide
CID 66416889
4-[[(1-tert-butylpiperidin-4-yl)amino]methyl]benzamide
CID 60932416
4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoic acid
CID 122494547
4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid
CID 62217623

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]methyl]benzoic acid (CID 65347580) is 4-[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]methyl]benzoic acid is NC(=O)CN1CCC(NCc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]methyl]benzoic acid?
The InChIKey is CHGKZJQFMCXLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c16-14(19)10-18-7-5-13(6-8-18)17-9-11-1-3-12(4-2-11)15(20)21/h1-4,13,17H,5-10H2,(H2,16,19)(H,20,21).
What are the key properties of 4-[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]methyl]benzoic acid?
4-[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]methyl]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 65347580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).