1-[[3-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide

C22H36N6O — CID 111803805

IUPAC1-[[3-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
SMILESCCN1CCCC1CN/C(N)=N/Cc1cccc(CN2CCCC(C(N)=O)C2)c1
InChIInChI=1S/C22H36N6O/c1-2-28-11-5-9-20(28)14-26-22(24)25-13-17-6-3-7-18(12-17)15-27-10-4-8-19(16-27)21(23)29/h3,6-7,12,19-20H,2,4-5,8-11,13-16H2,1H3,(H2,23,29)(H3,24,25,26)
InChIKeyHWGNCTDPUKNVHX-UHFFFAOYSA-N
MW400.57 g/mol
LogP1.27
Rot. Bonds8

About 1-[[3-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide

1-[[3-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide (PubChem CID 111803805) has the molecular formula C22H36N6O and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-[[3-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
PubChem CID111803805
Molecular FormulaC22H36N6O
Molecular Weight400.57 g/mol
Exact Mass400.30
IUPAC Name1-[[3-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
SMILESCCN1CCCC1CN/C(N)=N/Cc1cccc(CN2CCCC(C(N)=O)C2)c1
InChIInChI=1S/C22H36N6O/c1-2-28-11-5-9-20(28)14-26-22(24)25-13-17-6-3-7-18(12-17)15-27-10-4-8-19(16-27)21(23)29/h3,6-7,12,19-20H,2,4-5,8-11,13-16H2,1H3,(H2,23,29)(H3,24,25,26)
InChIKeyHWGNCTDPUKNVHX-UHFFFAOYSA-N
XLogP1.27
TPSA99.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111044154
1-[[3-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111803780
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111044153
1-[[3-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111758737
1-[[3-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111759483
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111051550
1-[[3-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111759482
1-[[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111759347
N-[3-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111046784
1-[[3-[[[amino(piperidin-1-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111803832
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111048087
N-[3-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111077121

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[3-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide (CID 111803805) is 1-[[3-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide is CCN1CCCC1CN/C(N)=N/Cc1cccc(CN2CCCC(C(N)=O)C2)c1.
What is the InChIKey of 1-[[3-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is HWGNCTDPUKNVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O/c1-2-28-11-5-9-20(28)14-26-22(24)25-13-17-6-3-7-18(12-17)15-27-10-4-8-19(16-27)21(23)29/h3,6-7,12,19-20H,2,4-5,8-11,13-16H2,1H3,(H2,23,29)(H3,24,25,26).
What are the key properties of 1-[[3-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
1-[[3-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 400.57 g/mol, XLogP of 1.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 111803805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).