4-(aminomethyl)benzamide;1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxylic acid

C28H33N5O3 — CID 174777989

IUPAC4-(aminomethyl)benzamide;1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxylic acid
SMILESCCn1c(C(=O)O)cc(C)c1Cc1ccc(Cn2cc(C)cn2)cc1.NCc1ccc(C(N)=O)cc1
InChIInChI=1S/C20H23N3O2.C8H10N2O/c1-4-23-18(15(3)9-19(23)20(24)25)10-16-5-7-17(8-6-16)13-22-12-14(2)11-21-22;9-5-6-1-3-7(4-2-6)8(10)11/h5-9,11-12H,4,10,13H2,1-3H3,(H,24,25);1-4H,5,9H2,(H2,10,11)
InChIKeyFSDXCNFJDFCZJV-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.90
Rot. Bonds8

About 4-(aminomethyl)benzamide;1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxylic acid

4-(aminomethyl)benzamide;1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxylic acid (PubChem CID 174777989) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 4-(aminomethyl)benzamide;1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(aminomethyl)benzamide;1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxylic acid
PubChem CID174777989
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name4-(aminomethyl)benzamide;1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxylic acid
SMILESCCn1c(C(=O)O)cc(C)c1Cc1ccc(Cn2cc(C)cn2)cc1.NCc1ccc(C(N)=O)cc1
InChIInChI=1S/C20H23N3O2.C8H10N2O/c1-4-23-18(15(3)9-19(23)20(24)25)10-16-5-7-17(8-6-16)13-22-12-14(2)11-21-22;9-5-6-1-3-7(4-2-6)8(10)11/h5-9,11-12H,4,10,13H2,1-3H3,(H,24,25);1-4H,5,9H2,(H2,10,11)
InChIKeyFSDXCNFJDFCZJV-UHFFFAOYSA-N
XLogP3.90
TPSA129.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)benzamide;1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-(aminomethyl)benzamide;1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxylic acid (CID 174777989) is 4-(aminomethyl)benzamide;1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(aminomethyl)benzamide;1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(aminomethyl)benzamide;1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxylic acid is CCn1c(C(=O)O)cc(C)c1Cc1ccc(Cn2cc(C)cn2)cc1.NCc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-(aminomethyl)benzamide;1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxylic acid?
The InChIKey is FSDXCNFJDFCZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2.C8H10N2O/c1-4-23-18(15(3)9-19(23)20(24)25)10-16-5-7-17(8-6-16)13-22-12-14(2)11-21-22;9-5-6-1-3-7(4-2-6)8(10)11/h5-9,11-12H,4,10,13H2,1-3H3,(H,24,25);1-4H,5,9H2,(H2,10,11).
What are the key properties of 4-(aminomethyl)benzamide;1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxylic acid?
4-(aminomethyl)benzamide;1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxylic acid has a molecular weight of 487.60 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)benzamide;1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 174777989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).