3-[[amino-[2-amino-4-[4-(phenylcarbamoyl)phenoxy]-3-pyridinyl]methylidene]amino]piperidine-1-carboxylic acid

C25H26N6O4 — CID 144991884

IUPAC3-[[amino-[2-amino-4-[4-(phenylcarbamoyl)phenoxy]-3-pyridinyl]methylidene]amino]piperidine-1-carboxylic acid
SMILESN/C(=N\C1CCCN(C(=O)O)C1)c1c(Oc2ccc(C(=O)Nc3ccccc3)cc2)ccnc1N
InChIInChI=1S/C25H26N6O4/c26-22-21(23(27)29-18-7-4-14-31(15-18)25(33)34)20(12-13-28-22)35-19-10-8-16(9-11-19)24(32)30-17-5-2-1-3-6-17/h1-3,5-6,8-13,18H,4,7,14-15H2,(H2,26,28)(H2,27,29)(H,30,32)(H,33,34)
InChIKeyMEJHADRSKFMCOM-UHFFFAOYSA-N
MW474.52 g/mol
LogP3.56
Rot. Bonds6

About 3-[[amino-[2-amino-4-[4-(phenylcarbamoyl)phenoxy]-3-pyridinyl]methylidene]amino]piperidine-1-carboxylic acid

3-[[amino-[2-amino-4-[4-(phenylcarbamoyl)phenoxy]-3-pyridinyl]methylidene]amino]piperidine-1-carboxylic acid (PubChem CID 144991884) has the molecular formula C25H26N6O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is 3-[[amino-[2-amino-4-[4-(phenylcarbamoyl)phenoxy]-3-pyridinyl]methylidene]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[amino-[2-amino-4-[4-(phenylcarbamoyl)phenoxy]-3-pyridinyl]methylidene]amino]piperidine-1-carboxylic acid
PubChem CID144991884
Molecular FormulaC25H26N6O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Name3-[[amino-[2-amino-4-[4-(phenylcarbamoyl)phenoxy]-3-pyridinyl]methylidene]amino]piperidine-1-carboxylic acid
SMILESN/C(=N\C1CCCN(C(=O)O)C1)c1c(Oc2ccc(C(=O)Nc3ccccc3)cc2)ccnc1N
InChIInChI=1S/C25H26N6O4/c26-22-21(23(27)29-18-7-4-14-31(15-18)25(33)34)20(12-13-28-22)35-19-10-8-16(9-11-19)24(32)30-17-5-2-1-3-6-17/h1-3,5-6,8-13,18H,4,7,14-15H2,(H2,26,28)(H2,27,29)(H,30,32)(H,33,34)
InChIKeyMEJHADRSKFMCOM-UHFFFAOYSA-N
XLogP3.56
TPSA156.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[2-amino-3-[N'-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamimidoyl]-4-pyridinyl]oxy]-N-pyridin-2-ylbenzamide
CID 144992222
2-amino-N'-(1-but-2-ynoylpiperidin-3-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyridine-3-carboximidamide
CID 144991951
4-[[2-amino-3-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]-N-(4-cyano-2-pyridinyl)benzamide
CID 144992065
4-phenoxy-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 55532346
N-(1-carbamoylpyrrolidin-3-yl)-3-phenoxypyridine-2-carboxamide
CID 131962368
4-[4-[(4-pyrimidin-2-yloxyphenyl)carbamoyl]phenoxy]benzamide
CID 56548979
4-[1-(phenylcarbamoyl)piperidin-3-yl]oxypyridine-2-carboxamide
CID 122256998
4-[4-[(1-benzylpiperidin-3-yl)carbamoyl]phenoxy]benzamide
CID 56545592
(3R)-3-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 41036902
N-phenyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044285
3-[4-amino-2-oxo-3-(4-pyridin-3-yloxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylic acid
CID 174910571
(3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid
CID 146524158

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-[2-amino-4-[4-(phenylcarbamoyl)phenoxy]-3-pyridinyl]methylidene]amino]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[amino-[2-amino-4-[4-(phenylcarbamoyl)phenoxy]-3-pyridinyl]methylidene]amino]piperidine-1-carboxylic acid (CID 144991884) is 3-[[amino-[2-amino-4-[4-(phenylcarbamoyl)phenoxy]-3-pyridinyl]methylidene]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[amino-[2-amino-4-[4-(phenylcarbamoyl)phenoxy]-3-pyridinyl]methylidene]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[amino-[2-amino-4-[4-(phenylcarbamoyl)phenoxy]-3-pyridinyl]methylidene]amino]piperidine-1-carboxylic acid is N/C(=N\C1CCCN(C(=O)O)C1)c1c(Oc2ccc(C(=O)Nc3ccccc3)cc2)ccnc1N.
What is the InChIKey of 3-[[amino-[2-amino-4-[4-(phenylcarbamoyl)phenoxy]-3-pyridinyl]methylidene]amino]piperidine-1-carboxylic acid?
The InChIKey is MEJHADRSKFMCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4/c26-22-21(23(27)29-18-7-4-14-31(15-18)25(33)34)20(12-13-28-22)35-19-10-8-16(9-11-19)24(32)30-17-5-2-1-3-6-17/h1-3,5-6,8-13,18H,4,7,14-15H2,(H2,26,28)(H2,27,29)(H,30,32)(H,33,34).
What are the key properties of 3-[[amino-[2-amino-4-[4-(phenylcarbamoyl)phenoxy]-3-pyridinyl]methylidene]amino]piperidine-1-carboxylic acid?
3-[[amino-[2-amino-4-[4-(phenylcarbamoyl)phenoxy]-3-pyridinyl]methylidene]amino]piperidine-1-carboxylic acid has a molecular weight of 474.52 g/mol, XLogP of 3.56, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-[2-amino-4-[4-(phenylcarbamoyl)phenoxy]-3-pyridinyl]methylidene]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 144991884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).