3,4-diamino-N-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]benzamide

C24H32N6O3 — CID 143776180

IUPAC3,4-diamino-N-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]benzamide
SMILESCNc1ccccc1CCN(C=O)C1CCN(C(=O)CNC(=O)c2ccc(N)c(N)c2)CC1
InChIInChI=1S/C24H32N6O3/c1-27-22-5-3-2-4-17(22)8-11-30(16-31)19-9-12-29(13-10-19)23(32)15-28-24(33)18-6-7-20(25)21(26)14-18/h2-7,14,16,19,27H,8-13,15,25-26H2,1H3,(H,28,33)
InChIKeyVEZQTTIPNLLVOC-UHFFFAOYSA-N
MW452.56 g/mol
LogP1.31
Rot. Bonds9

About 3,4-diamino-N-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]benzamide

3,4-diamino-N-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]benzamide (PubChem CID 143776180) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is 3,4-diamino-N-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3,4-diamino-N-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]benzamide
PubChem CID143776180
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Name3,4-diamino-N-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]benzamide
SMILESCNc1ccccc1CCN(C=O)C1CCN(C(=O)CNC(=O)c2ccc(N)c(N)c2)CC1
InChIInChI=1S/C24H32N6O3/c1-27-22-5-3-2-4-17(22)8-11-30(16-31)19-9-12-29(13-10-19)23(32)15-28-24(33)18-6-7-20(25)21(26)14-18/h2-7,14,16,19,27H,8-13,15,25-26H2,1H3,(H,28,33)
InChIKeyVEZQTTIPNLLVOC-UHFFFAOYSA-N
XLogP1.31
TPSA133.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[4-[1-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxyacetyl]piperidin-4-yl]piperidin-1-yl]-4-oxobutanoic acid
CID 143294606
2-(2-aminoethyl)-N-[2-[4-[formyl-[2-[5-methoxy-2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]-7-methyl-3H-benzimidazole-5-carboxamide
CID 143776254
heptan-4-ol;[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carboxylate;2,4,6-trimethylphenol
CID 143294733
2-methylpropyl 6-[4-[(2R)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxy-3-(4-hydroxy-3,5-dimethylphenyl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 89227112
[(2R)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carboxylate
CID 89083493
3-amino-4-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 112687673
N-[2-[4-(methylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]benzamide
CID 110745924
1-[2-[(4-phenylbenzoyl)amino]acetyl]piperidine-4-carboxamide
CID 36929560
2-[4-[1-[(2R)-3-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid
CID 89083475
N-[2-(4-benzamidopiperidin-1-yl)-2-oxoethyl]benzamide
CID 34423890
N-[2-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-2-oxoethyl]benzamide
CID 110743431
N-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]-2-phenylacetamide;hydrochloride
CID 119644723

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-N-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of 3,4-diamino-N-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]benzamide (CID 143776180) is 3,4-diamino-N-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3,4-diamino-N-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 3,4-diamino-N-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]benzamide is CNc1ccccc1CCN(C=O)C1CCN(C(=O)CNC(=O)c2ccc(N)c(N)c2)CC1.
What is the InChIKey of 3,4-diamino-N-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]benzamide?
The InChIKey is VEZQTTIPNLLVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-27-22-5-3-2-4-17(22)8-11-30(16-31)19-9-12-29(13-10-19)23(32)15-28-24(33)18-6-7-20(25)21(26)14-18/h2-7,14,16,19,27H,8-13,15,25-26H2,1H3,(H,28,33).
What are the key properties of 3,4-diamino-N-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]benzamide?
3,4-diamino-N-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 452.56 g/mol, XLogP of 1.31, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-N-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 143776180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).