N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]-3-methylbenzamide

C19H32N4O — CID 111075743

IUPACN-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC/N=C(\N)NC(C)CCCC(C)C)c1
InChIInChI=1S/C19H32N4O/c1-14(2)7-5-9-16(4)23-19(20)22-12-11-21-18(24)17-10-6-8-15(3)13-17/h6,8,10,13-14,16H,5,7,9,11-12H2,1-4H3,(H,21,24)(H3,20,22,23)
InChIKeyKAKQGDWHSRCJHF-UHFFFAOYSA-N
MW332.49 g/mol
LogP2.84
Rot. Bonds9

About N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]-3-methylbenzamide

N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]-3-methylbenzamide (PubChem CID 111075743) has the molecular formula C19H32N4O and a molecular weight of 332.49 g/mol. Its IUPAC name is N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]-3-methylbenzamide
PubChem CID111075743
Molecular FormulaC19H32N4O
Molecular Weight332.49 g/mol
Exact Mass332.26
IUPAC NameN-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC/N=C(\N)NC(C)CCCC(C)C)c1
InChIInChI=1S/C19H32N4O/c1-14(2)7-5-9-16(4)23-19(20)22-12-11-21-18(24)17-10-6-8-15(3)13-17/h6,8,10,13-14,16H,5,7,9,11-12H2,1-4H3,(H,21,24)(H3,20,22,23)
InChIKeyKAKQGDWHSRCJHF-UHFFFAOYSA-N
XLogP2.84
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 52.84
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-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide
CID 111042694
3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111087290
N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methylbenzamide
CID 111075767
3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111071131
N-[2-[[amino-(butan-2-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide
CID 110920595
N-[2-[bis(ethylamino)methylideneamino]ethyl]-3-methylbenzamide
CID 110917968
3-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 110979411
N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111094977
3-carbamothioyl-N-(6-methylheptan-2-yl)benzamide
CID 61470968
3-methyl-N-(2-methylpropyl)benzamide
CID 835315
N-[3-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]propyl]-2-methylpropanamide
CID 109467765
N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111043648

Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]-3-methylbenzamide (CID 111075743) is N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]-3-methylbenzamide is Cc1cccc(C(=O)NCC/N=C(\N)NC(C)CCCC(C)C)c1.
What is the InChIKey of N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]-3-methylbenzamide?
The InChIKey is KAKQGDWHSRCJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O/c1-14(2)7-5-9-16(4)23-19(20)22-12-11-21-18(24)17-10-6-8-15(3)13-17/h6,8,10,13-14,16H,5,7,9,11-12H2,1-4H3,(H,21,24)(H3,20,22,23).
What are the key properties of N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]-3-methylbenzamide?
N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]-3-methylbenzamide has a molecular weight of 332.49 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]-3-methylbenzamide is sourced from PubChem (CID 111075743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).