N-tert-butyl-3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide

C21H34N4O — CID 109498150

IUPACN-tert-butyl-3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide
SMILESC=CCCCN(C)/C(=N/Cc1cccc(C(=O)NC(C)(C)C)c1)NCC
InChIInChI=1S/C21H34N4O/c1-7-9-10-14-25(6)20(22-8-2)23-16-17-12-11-13-18(15-17)19(26)24-21(3,4)5/h7,11-13,15H,1,8-10,14,16H2,2-6H3,(H,22,23)(H,24,26)
InChIKeyRBPGORDBLMNRGY-UHFFFAOYSA-N
MW358.53 g/mol
LogP3.58
Rot. Bonds8

About N-tert-butyl-3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide

N-tert-butyl-3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide (PubChem CID 109498150) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is N-tert-butyl-3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide
PubChem CID109498150
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC NameN-tert-butyl-3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide
SMILESC=CCCCN(C)/C(=N/Cc1cccc(C(=O)NC(C)(C)C)c1)NCC
InChIInChI=1S/C21H34N4O/c1-7-9-10-14-25(6)20(22-8-2)23-16-17-12-11-13-18(15-17)19(26)24-21(3,4)5/h7,11-13,15H,1,8-10,14,16H2,2-6H3,(H,22,23)(H,24,26)
InChIKeyRBPGORDBLMNRGY-UHFFFAOYSA-N
XLogP3.58
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.58
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-tert-butyl-3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110982476
3-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109495938
3-ethyl-1-methyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109496509
3-ethyl-2-[[3-(3-methoxypropoxy)phenyl]methyl]-1-methyl-1-pent-4-enylguanidine
CID 109498808
N,N-diethyl-4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide
CID 109499256
3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111158189
N-[3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 109497768
3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine
CID 109498280
N-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]-3-methoxybenzamide
CID 109496462
2-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 109483588
5-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]furan-2-carboxamide
CID 109498764
N-[3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]propyl]benzamide
CID 109498538

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide?
The IUPAC name of N-tert-butyl-3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide (CID 109498150) is N-tert-butyl-3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-tert-butyl-3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide?
The canonical SMILES for N-tert-butyl-3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide is C=CCCCN(C)/C(=N/Cc1cccc(C(=O)NC(C)(C)C)c1)NCC.
What is the InChIKey of N-tert-butyl-3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide?
The InChIKey is RBPGORDBLMNRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O/c1-7-9-10-14-25(6)20(22-8-2)23-16-17-12-11-13-18(15-17)19(26)24-21(3,4)5/h7,11-13,15H,1,8-10,14,16H2,2-6H3,(H,22,23)(H,24,26).
What are the key properties of N-tert-butyl-3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide?
N-tert-butyl-3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide has a molecular weight of 358.53 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 109498150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).