2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride

C26H27Cl2N3O4 — CID 22382600

IUPAC2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride
SMILESCl.NC(=O)c1ccc2c(c1)CCC2.NCc1cccc(C(=O)N(CC(=O)O)c2ccccc2Cl)c1
InChIInChI=1S/C16H15ClN2O3.C10H11NO.ClH/c17-13-6-1-2-7-14(13)19(10-15(20)21)16(22)12-5-3-4-11(8-12)9-18;11-10(12)9-5-4-7-2-1-3-8(7)6-9;/h1-8H,9-10,18H2,(H,20,21);4-6H,1-3H2,(H2,11,12);1H
InChIKeyZAIQSHNBSDWCEE-UHFFFAOYSA-N
MW516.43 g/mol
LogP4.23
Rot. Bonds6

About 2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride

2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride (PubChem CID 22382600) has the molecular formula C26H27Cl2N3O4 and a molecular weight of 516.43 g/mol. Its IUPAC name is 2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride
PubChem CID22382600
Molecular FormulaC26H27Cl2N3O4
Molecular Weight516.43 g/mol
Exact Mass515.14
IUPAC Name2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride
SMILESCl.NC(=O)c1ccc2c(c1)CCC2.NCc1cccc(C(=O)N(CC(=O)O)c2ccccc2Cl)c1
InChIInChI=1S/C16H15ClN2O3.C10H11NO.ClH/c17-13-6-1-2-7-14(13)19(10-15(20)21)16(22)12-5-3-4-11(8-12)9-18;11-10(12)9-5-4-7-2-1-3-8(7)6-9;/h1-8H,9-10,18H2,(H,20,21);4-6H,1-3H2,(H2,11,12);1H
InChIKeyZAIQSHNBSDWCEE-UHFFFAOYSA-N
XLogP4.23
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.43
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-[3-(aminomethyl)benzoyl]-3-hydroxyanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride
CID 22382572
2-[[3-(aminomethyl)benzoyl]-(6-amino-3-pyridinyl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;dihydrochloride
CID 22034308
2-[[3-(aminomethyl)benzoyl]-(3-methyl-1-benzothiophen-2-yl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride
CID 22034306
2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;5,6,7,8-tetrahydronaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 70088412
2-[[3-(aminomethyl)benzoyl]-[2-[(2-hydroxyacetyl)amino]-1,3-thiazol-4-yl]amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide
CID 22034194
2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;1-oxo-2,3-dihydroindene-5-carboxamide
CID 70091148
2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;3-methylsulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 69353678
1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;hydrochloride
CID 69369169
1-[(1R,2R)-2-aminocyclohexanecarbonyl]-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;dihydrochloride
CID 20812783
2-[[3-(aminomethyl)benzoyl]-(2,3-dihydro-1-benzofuran-5-yl)amino]acetic acid
CID 22034284
1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-[3-(aminomethyl)-N-benzoylanilino]acetic acid
CID 70089119
2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;1-[2-(methylamino)acetyl]-2,3-dihydroindole-6-carboxamide
CID 70091316

Frequently Asked Questions

What is the IUPAC name of 2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride?
The IUPAC name of 2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride (CID 22382600) is 2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride.
What is the SMILES notation for 2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride?
The canonical SMILES for 2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride is Cl.NC(=O)c1ccc2c(c1)CCC2.NCc1cccc(C(=O)N(CC(=O)O)c2ccccc2Cl)c1.
What is the InChIKey of 2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride?
The InChIKey is ZAIQSHNBSDWCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3.C10H11NO.ClH/c17-13-6-1-2-7-14(13)19(10-15(20)21)16(22)12-5-3-4-11(8-12)9-18;11-10(12)9-5-4-7-2-1-3-8(7)6-9;/h1-8H,9-10,18H2,(H,20,21);4-6H,1-3H2,(H2,11,12);1H.
What are the key properties of 2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride?
2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride has a molecular weight of 516.43 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride is sourced from PubChem (CID 22382600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).