4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide

C15H23IN4O — CID 111048537

IUPAC4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1ccc(C(=O)NCC)cc1.I
InChIInChI=1S/C15H22N4O.HI/c1-4-17-14(20)13-7-5-12(6-8-13)10-19-15(16)18-9-11(2)3;/h5-8H,2,4,9-10H2,1,3H3,(H,17,20)(H3,16,18,19);1H
InChIKeyNTQNMJBMQJGSRG-UHFFFAOYSA-N
MW402.28 g/mol
LogP2.03
Rot. Bonds6

About 4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide

4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide (PubChem CID 111048537) has the molecular formula C15H23IN4O and a molecular weight of 402.28 g/mol. Its IUPAC name is 4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
PubChem CID111048537
Molecular FormulaC15H23IN4O
Molecular Weight402.28 g/mol
Exact Mass402.09
IUPAC Name4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1ccc(C(=O)NCC)cc1.I
InChIInChI=1S/C15H22N4O.HI/c1-4-17-14(20)13-7-5-12(6-8-13)10-19-15(16)18-9-11(2)3;/h5-8H,2,4,9-10H2,1,3H3,(H,17,20)(H3,16,18,19);1H
InChIKeyNTQNMJBMQJGSRG-UHFFFAOYSA-N
XLogP2.03
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111048439
3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111071184
N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111061551
N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040496
4-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111048475
3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111058759
4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070772
5-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111601335
4-[[[amino(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111041011
4-[[[amino(propylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111048363
4-[[[amino-(hexylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydroiodide
CID 111048575
1-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111067290

Frequently Asked Questions

What is the IUPAC name of 4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide (CID 111048537) is 4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide is C=C(C)CN/C(N)=N/Cc1ccc(C(=O)NCC)cc1.I.
What is the InChIKey of 4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
The InChIKey is NTQNMJBMQJGSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O.HI/c1-4-17-14(20)13-7-5-12(6-8-13)10-19-15(16)18-9-11(2)3;/h5-8H,2,4,9-10H2,1,3H3,(H,17,20)(H3,16,18,19);1H.
What are the key properties of 4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide has a molecular weight of 402.28 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide is sourced from PubChem (CID 111048537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).