N,N-diethyl-4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide

C21H34N4O — CID 109499256

IUPACN,N-diethyl-4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide
SMILESC=CCCCN(C)/C(=N/Cc1ccc(C(=O)N(CC)CC)cc1)NCC
InChIInChI=1S/C21H34N4O/c1-6-10-11-16-24(5)21(22-7-2)23-17-18-12-14-19(15-13-18)20(26)25(8-3)9-4/h6,12-15H,1,7-11,16-17H2,2-5H3,(H,22,23)
InChIKeyJRUMTPDGRPTPDT-UHFFFAOYSA-N
MW358.53 g/mol
LogP3.53
Rot. Bonds10

About N,N-diethyl-4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide

N,N-diethyl-4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide (PubChem CID 109499256) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is N,N-diethyl-4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide
PubChem CID109499256
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC NameN,N-diethyl-4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide
SMILESC=CCCCN(C)/C(=N/Cc1ccc(C(=O)N(CC)CC)cc1)NCC
InChIInChI=1S/C21H34N4O/c1-6-10-11-16-24(5)21(22-7-2)23-17-18-12-14-19(15-13-18)20(26)25(8-3)9-4/h6,12-15H,1,7-11,16-17H2,2-5H3,(H,22,23)
InChIKeyJRUMTPDGRPTPDT-UHFFFAOYSA-N
XLogP3.53
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
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

2-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499027
5-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]furan-2-carboxamide
CID 109498764
4-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
CID 110950330
3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine
CID 109498280
N-tert-butyl-3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide
CID 109498150
methyl 4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 109497423
3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496955
3-ethyl-1-methyl-1-pent-4-enyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 109495952
5-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]furan-2-carboxamide
CID 109484199
3-ethyl-2-[3-(4-hydroxyphenyl)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497347
N-[4-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]phenyl]acetamide
CID 109498912
N,N-diethyl-4-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111285186

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide?
The IUPAC name of N,N-diethyl-4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide (CID 109499256) is N,N-diethyl-4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide is C=CCCCN(C)/C(=N/Cc1ccc(C(=O)N(CC)CC)cc1)NCC.
What is the InChIKey of N,N-diethyl-4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide?
The InChIKey is JRUMTPDGRPTPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O/c1-6-10-11-16-24(5)21(22-7-2)23-17-18-12-14-19(15-13-18)20(26)25(8-3)9-4/h6,12-15H,1,7-11,16-17H2,2-5H3,(H,22,23).
What are the key properties of N,N-diethyl-4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide?
N,N-diethyl-4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide has a molecular weight of 358.53 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 109499256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).