1-[[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide

C23H34N6O2 — CID 109430415

IUPAC1-[[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
SMILESCCN/C(=N\Cc1cccc(CN2CCCC(C(N)=O)C2)c1)NCc1nc(C)c(C)o1
InChIInChI=1S/C23H34N6O2/c1-4-25-23(27-13-21-28-16(2)17(3)31-21)26-12-18-7-5-8-19(11-18)14-29-10-6-9-20(15-29)22(24)30/h5,7-8,11,20H,4,6,9-10,12-15H2,1-3H3,(H2,24,30)(H2,25,26,27)
InChIKeyYZKOSJNBLALINW-UHFFFAOYSA-N
MW426.57 g/mol
LogP2.24
Rot. Bonds8

About 1-[[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide

1-[[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide (PubChem CID 109430415) has the molecular formula C23H34N6O2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 1-[[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
PubChem CID109430415
Molecular FormulaC23H34N6O2
Molecular Weight426.57 g/mol
Exact Mass426.27
IUPAC Name1-[[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
SMILESCCN/C(=N\Cc1cccc(CN2CCCC(C(N)=O)C2)c1)NCc1nc(C)c(C)o1
InChIInChI=1S/C23H34N6O2/c1-4-25-23(27-13-21-28-16(2)17(3)31-21)26-12-18-7-5-8-19(11-18)14-29-10-6-9-20(15-29)22(24)30/h5,7-8,11,20H,4,6,9-10,12-15H2,1-3H3,(H2,24,30)(H2,25,26,27)
InChIKeyYZKOSJNBLALINW-UHFFFAOYSA-N
XLogP2.24
TPSA108.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-[[3-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111759483
1-[[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111759347
1-[[3-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111759482
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109432037
N-[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 109430428
1-[[3-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111758737
1-[[3-[[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111762984
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109432498
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109431053
1-[[3-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111803805
2-benzyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 110952217
1-[[3-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111803780

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide (CID 109430415) is 1-[[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide is CCN/C(=N\Cc1cccc(CN2CCCC(C(N)=O)C2)c1)NCc1nc(C)c(C)o1.
What is the InChIKey of 1-[[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is YZKOSJNBLALINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O2/c1-4-25-23(27-13-21-28-16(2)17(3)31-21)26-12-18-7-5-8-19(11-18)14-29-10-6-9-20(15-29)22(24)30/h5,7-8,11,20H,4,6,9-10,12-15H2,1-3H3,(H2,24,30)(H2,25,26,27).
What are the key properties of 1-[[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
1-[[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 426.57 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 109430415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).