1-[[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide

C20H31N5O — CID 111759347

IUPAC1-[[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
SMILESC=CCN/C(=N/Cc1cccc(CN2CCCC(C(N)=O)C2)c1)NCC
InChIInChI=1S/C20H31N5O/c1-3-10-23-20(22-4-2)24-13-16-7-5-8-17(12-16)14-25-11-6-9-18(15-25)19(21)26/h3,5,7-8,12,18H,1,4,6,9-11,13-15H2,2H3,(H2,21,26)(H2,22,23,24)
InChIKeyFEPOGPXNTLZZAX-UHFFFAOYSA-N
MW357.50 g/mol
LogP1.62
Rot. Bonds8

About 1-[[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide

1-[[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide (PubChem CID 111759347) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
PubChem CID111759347
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name1-[[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
SMILESC=CCN/C(=N/Cc1cccc(CN2CCCC(C(N)=O)C2)c1)NCC
InChIInChI=1S/C20H31N5O/c1-3-10-23-20(22-4-2)24-13-16-7-5-8-17(12-16)14-25-11-6-9-18(15-25)19(21)26/h3,5,7-8,12,18H,1,4,6,9-11,13-15H2,2H3,(H2,21,26)(H2,22,23,24)
InChIKeyFEPOGPXNTLZZAX-UHFFFAOYSA-N
XLogP1.62
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111759482
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-[[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 109430415
1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980136
1-ethyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine
CID 110979553
1-[[3-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111803805
1-[[3-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111803780
1-[[3-[[[amino(piperidin-1-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111803832
1-[[3-[(prop-2-enoylamino)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 154865397
1-[[3-[(prop-2-enoxycarbamoylamino)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 166236592

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide (CID 111759347) is 1-[[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide is C=CCN/C(=N/Cc1cccc(CN2CCCC(C(N)=O)C2)c1)NCC.
What is the InChIKey of 1-[[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is FEPOGPXNTLZZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c1-3-10-23-20(22-4-2)24-13-16-7-5-8-17(12-16)14-25-11-6-9-18(15-25)19(21)26/h3,5,7-8,12,18H,1,4,6,9-11,13-15H2,2H3,(H2,21,26)(H2,22,23,24).
What are the key properties of 1-[[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
1-[[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 357.50 g/mol, XLogP of 1.62, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 111759347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).