aniline;2-[2,3-diiminobutanoyl(pyridin-2-ylmethyl)amino]acetic acid

C18H21N5O3 — CID 143649879

IUPACaniline;2-[2,3-diiminobutanoyl(pyridin-2-ylmethyl)amino]acetic acid
SMILESNc1ccccc1.[H]/N=C(C)/C(=N\[H])C(=O)N(CC(=O)O)Cc1ccccn1
InChIInChI=1S/C12H14N4O3.C6H7N/c1-8(13)11(14)12(19)16(7-10(17)18)6-9-4-2-3-5-15-9;7-6-4-2-1-3-5-6/h2-5,13-14H,6-7H2,1H3,(H,17,18);1-5H,7H2/b13-8+,14-11+;
InChIKeyCXGKOKFDXNIHOF-QBFZYDLUSA-N
MW355.40 g/mol
LogP1.82
Rot. Bonds6

About aniline;2-[2,3-diiminobutanoyl(pyridin-2-ylmethyl)amino]acetic acid

aniline;2-[2,3-diiminobutanoyl(pyridin-2-ylmethyl)amino]acetic acid (PubChem CID 143649879) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is aniline;2-[2,3-diiminobutanoyl(pyridin-2-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Nameaniline;2-[2,3-diiminobutanoyl(pyridin-2-ylmethyl)amino]acetic acid
PubChem CID143649879
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Nameaniline;2-[2,3-diiminobutanoyl(pyridin-2-ylmethyl)amino]acetic acid
SMILESNc1ccccc1.[H]/N=C(C)/C(=N\[H])C(=O)N(CC(=O)O)Cc1ccccn1
InChIInChI=1S/C12H14N4O3.C6H7N/c1-8(13)11(14)12(19)16(7-10(17)18)6-9-4-2-3-5-15-9;7-6-4-2-1-3-5-6/h2-5,13-14H,6-7H2,1H3,(H,17,18);1-5H,7H2/b13-8+,14-11+;
InChIKeyCXGKOKFDXNIHOF-QBFZYDLUSA-N
XLogP1.82
TPSA144.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2,2-dimethylpropanoyl(pyridin-2-ylmethyl)amino]acetic acid
CID 20627822
acetic acid;2-[bis(pyridin-2-ylmethyl)amino]acetic acid
CID 162118901
2-[(5-methyl-2-phenyltriazole-4-carbonyl)-(pyridin-2-ylmethyl)amino]acetic acid
CID 24805230
4-amino-N-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 43564701
2-amino-N-ethyl-3-phenyl-N-(pyridin-2-ylmethyl)propanamide;dihydrochloride
CID 119885181
(2S)-2-[bis(pyridin-2-ylmethyl)amino]-N,N-bis(pyridin-2-ylmethyl)propanamide
CID 102088447
azanylidyneoxidanium;carbon monoxide;2-[carboxymethyl(pyridin-2-ylmethyl)amino]acetic acid;rhenium
CID 10344552
2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-(pyridin-2-ylmethyl)amino]acetic acid
CID 68715608
5-[bis(pyridin-2-ylmethyl)amino]hexanoic acid
CID 141092997
1-hydroxy-1-(pyridin-2-ylmethyl)urea
CID 10374807
N'-methyl-N'-(pyridin-2-ylmethyl)oxamide
CID 115192026
3-amino-N-ethyl-N-(pyridin-2-ylmethyl)propanamide
CID 39241658

Frequently Asked Questions

What is the IUPAC name of aniline;2-[2,3-diiminobutanoyl(pyridin-2-ylmethyl)amino]acetic acid?
The IUPAC name of aniline;2-[2,3-diiminobutanoyl(pyridin-2-ylmethyl)amino]acetic acid (CID 143649879) is aniline;2-[2,3-diiminobutanoyl(pyridin-2-ylmethyl)amino]acetic acid.
What is the SMILES notation for aniline;2-[2,3-diiminobutanoyl(pyridin-2-ylmethyl)amino]acetic acid?
The canonical SMILES for aniline;2-[2,3-diiminobutanoyl(pyridin-2-ylmethyl)amino]acetic acid is Nc1ccccc1.[H]/N=C(C)/C(=N\[H])C(=O)N(CC(=O)O)Cc1ccccn1.
What is the InChIKey of aniline;2-[2,3-diiminobutanoyl(pyridin-2-ylmethyl)amino]acetic acid?
The InChIKey is CXGKOKFDXNIHOF-QBFZYDLUSA-N. The full InChI is InChI=1S/C12H14N4O3.C6H7N/c1-8(13)11(14)12(19)16(7-10(17)18)6-9-4-2-3-5-15-9;7-6-4-2-1-3-5-6/h2-5,13-14H,6-7H2,1H3,(H,17,18);1-5H,7H2/b13-8+,14-11+;.
What are the key properties of aniline;2-[2,3-diiminobutanoyl(pyridin-2-ylmethyl)amino]acetic acid?
aniline;2-[2,3-diiminobutanoyl(pyridin-2-ylmethyl)amino]acetic acid has a molecular weight of 355.40 g/mol, XLogP of 1.82, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;2-[2,3-diiminobutanoyl(pyridin-2-ylmethyl)amino]acetic acid is sourced from PubChem (CID 143649879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).