4-[[(cyanoamino)-[4-(hydroxy-phenyl-pyridin-3-ylmethyl)piperidin-1-yl]methylidene]amino]-N,N-diethylbenzamide

C30H34N6O2 — CID 90316337

IUPAC4-[[(cyanoamino)-[4-(hydroxy-phenyl-pyridin-3-ylmethyl)piperidin-1-yl]methylidene]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(/N=C(\NC#N)N2CCC(C(O)(c3ccccc3)c3cccnc3)CC2)cc1
InChIInChI=1S/C30H34N6O2/c1-3-35(4-2)28(37)23-12-14-27(15-13-23)34-29(33-22-31)36-19-16-25(17-20-36)30(38,24-9-6-5-7-10-24)26-11-8-18-32-21-26/h5-15,18,21,25,38H,3-4,16-17,19-20H2,1-2H3,(H,33,34)
InChIKeyDXYYBAOVLPVZSU-UHFFFAOYSA-N
MW510.64 g/mol
LogP4.27
Rot. Bonds7

About 4-[[(cyanoamino)-[4-(hydroxy-phenyl-pyridin-3-ylmethyl)piperidin-1-yl]methylidene]amino]-N,N-diethylbenzamide

4-[[(cyanoamino)-[4-(hydroxy-phenyl-pyridin-3-ylmethyl)piperidin-1-yl]methylidene]amino]-N,N-diethylbenzamide (PubChem CID 90316337) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 4-[[(cyanoamino)-[4-(hydroxy-phenyl-pyridin-3-ylmethyl)piperidin-1-yl]methylidene]amino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[(cyanoamino)-[4-(hydroxy-phenyl-pyridin-3-ylmethyl)piperidin-1-yl]methylidene]amino]-N,N-diethylbenzamide
PubChem CID90316337
Molecular FormulaC30H34N6O2
Molecular Weight510.64 g/mol
Exact Mass510.27
IUPAC Name4-[[(cyanoamino)-[4-(hydroxy-phenyl-pyridin-3-ylmethyl)piperidin-1-yl]methylidene]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(/N=C(\NC#N)N2CCC(C(O)(c3ccccc3)c3cccnc3)CC2)cc1
InChIInChI=1S/C30H34N6O2/c1-3-35(4-2)28(37)23-12-14-27(15-13-23)34-29(33-22-31)36-19-16-25(17-20-36)30(38,24-9-6-5-7-10-24)26-11-8-18-32-21-26/h5-15,18,21,25,38H,3-4,16-17,19-20H2,1-2H3,(H,33,34)
InChIKeyDXYYBAOVLPVZSU-UHFFFAOYSA-N
XLogP4.27
TPSA104.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(cyanoamino)-[4-(hydroxy-phenyl-pyridin-3-ylmethyl)piperidin-1-yl]methylidene]amino]-N,N-diethylbenzamide?
The IUPAC name of 4-[[(cyanoamino)-[4-(hydroxy-phenyl-pyridin-3-ylmethyl)piperidin-1-yl]methylidene]amino]-N,N-diethylbenzamide (CID 90316337) is 4-[[(cyanoamino)-[4-(hydroxy-phenyl-pyridin-3-ylmethyl)piperidin-1-yl]methylidene]amino]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[(cyanoamino)-[4-(hydroxy-phenyl-pyridin-3-ylmethyl)piperidin-1-yl]methylidene]amino]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[(cyanoamino)-[4-(hydroxy-phenyl-pyridin-3-ylmethyl)piperidin-1-yl]methylidene]amino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(/N=C(\NC#N)N2CCC(C(O)(c3ccccc3)c3cccnc3)CC2)cc1.
What is the InChIKey of 4-[[(cyanoamino)-[4-(hydroxy-phenyl-pyridin-3-ylmethyl)piperidin-1-yl]methylidene]amino]-N,N-diethylbenzamide?
The InChIKey is DXYYBAOVLPVZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-3-35(4-2)28(37)23-12-14-27(15-13-23)34-29(33-22-31)36-19-16-25(17-20-36)30(38,24-9-6-5-7-10-24)26-11-8-18-32-21-26/h5-15,18,21,25,38H,3-4,16-17,19-20H2,1-2H3,(H,33,34).
What are the key properties of 4-[[(cyanoamino)-[4-(hydroxy-phenyl-pyridin-3-ylmethyl)piperidin-1-yl]methylidene]amino]-N,N-diethylbenzamide?
4-[[(cyanoamino)-[4-(hydroxy-phenyl-pyridin-3-ylmethyl)piperidin-1-yl]methylidene]amino]-N,N-diethylbenzamide has a molecular weight of 510.64 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(cyanoamino)-[4-(hydroxy-phenyl-pyridin-3-ylmethyl)piperidin-1-yl]methylidene]amino]-N,N-diethylbenzamide is sourced from PubChem (CID 90316337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).