N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methylbenzamide

C20H26N4O — CID 111075767

IUPACN-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC/N=C(\N)Nc2cccc(C(C)C)c2)c1
InChIInChI=1S/C20H26N4O/c1-14(2)16-7-5-9-18(13-16)24-20(21)23-11-10-22-19(25)17-8-4-6-15(3)12-17/h4-9,12-14H,10-11H2,1-3H3,(H,22,25)(H3,21,23,24)
InChIKeyNLOQMUAYBHWSPL-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.28
Rot. Bonds6

About N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methylbenzamide

N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methylbenzamide (PubChem CID 111075767) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methylbenzamide
PubChem CID111075767
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC NameN-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC/N=C(\N)Nc2cccc(C(C)C)c2)c1
InChIInChI=1S/C20H26N4O/c1-14(2)16-7-5-9-18(13-16)24-20(21)23-11-10-22-19(25)17-8-4-6-15(3)12-17/h4-9,12-14H,10-11H2,1-3H3,(H,22,25)(H3,21,23,24)
InChIKeyNLOQMUAYBHWSPL-UHFFFAOYSA-N
XLogP3.28
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.28
H-Bond Donors ≤ 53
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'}

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Related Compounds

N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111043065
N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111043648
3-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058666
N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111094048
N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111075780
N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 111027903
N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]-3-methylbenzamide
CID 111075743
N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-2-cyclohexylacetamide
CID 111095582
2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111046293
methyl 3-[[amino-(3-propan-2-ylanilino)methylidene]amino]propanoate
CID 111063925
2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111043793
4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070823

Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methylbenzamide (CID 111075767) is N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methylbenzamide is Cc1cccc(C(=O)NCC/N=C(\N)Nc2cccc(C(C)C)c2)c1.
What is the InChIKey of N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methylbenzamide?
The InChIKey is NLOQMUAYBHWSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-14(2)16-7-5-9-18(13-16)24-20(21)23-11-10-22-19(25)17-8-4-6-15(3)12-17/h4-9,12-14H,10-11H2,1-3H3,(H,22,25)(H3,21,23,24).
What are the key properties of N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methylbenzamide?
N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methylbenzamide has a molecular weight of 338.46 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methylbenzamide is sourced from PubChem (CID 111075767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).