N-[3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide

C21H33N5O — CID 109497768

IUPACN-[3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESC=CCCCN(C)/C(=N/Cc1cccc(NC(=O)N2CCCC2)c1)NCC
InChIInChI=1S/C21H33N5O/c1-4-6-7-13-25(3)20(22-5-2)23-17-18-11-10-12-19(16-18)24-21(27)26-14-8-9-15-26/h4,10-12,16H,1,5-9,13-15,17H2,2-3H3,(H,22,23)(H,24,27)
InChIKeyFRRWSBUXMKTZPR-UHFFFAOYSA-N
MW371.53 g/mol
LogP3.68
Rot. Bonds8

About N-[3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide

N-[3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 109497768) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID109497768
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC NameN-[3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESC=CCCCN(C)/C(=N/Cc1cccc(NC(=O)N2CCCC2)c1)NCC
InChIInChI=1S/C21H33N5O/c1-4-6-7-13-25(3)20(22-5-2)23-17-18-11-10-12-19(16-18)24-21(27)26-14-8-9-15-26/h4,10-12,16H,1,5-9,13-15,17H2,2-3H3,(H,22,23)(H,24,27)
InChIKeyFRRWSBUXMKTZPR-UHFFFAOYSA-N
XLogP3.68
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

N-[3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111158521
N-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 109483302
N-tert-butyl-3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide
CID 109498150
3-ethyl-1-methyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109496509
3-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109495938
N-[3-[[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111153384
N-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111224063
3-ethyl-2-[[3-(3-methoxypropoxy)phenyl]methyl]-1-methyl-1-pent-4-enylguanidine
CID 109498808
N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111943467
N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111345265
N-[3-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111635921
3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine
CID 109498280

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide (CID 109497768) is N-[3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide is C=CCCCN(C)/C(=N/Cc1cccc(NC(=O)N2CCCC2)c1)NCC.
What is the InChIKey of N-[3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is FRRWSBUXMKTZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-4-6-7-13-25(3)20(22-5-2)23-17-18-11-10-12-19(16-18)24-21(27)26-14-8-9-15-26/h4,10-12,16H,1,5-9,13-15,17H2,2-3H3,(H,22,23)(H,24,27).
What are the key properties of N-[3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 371.53 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 109497768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).