N-[4-(diaminomethylideneamino)butyl]-4-methoxybenzamide;hydrochloride

C13H21ClN4O2 — CID 174646948

IUPACN-[4-(diaminomethylideneamino)butyl]-4-methoxybenzamide;hydrochloride
SMILESCOc1ccc(C(=O)NCCCCN=C(N)N)cc1.Cl
InChIInChI=1S/C13H20N4O2.ClH/c1-19-11-6-4-10(5-7-11)12(18)16-8-2-3-9-17-13(14)15;/h4-7H,2-3,8-9H2,1H3,(H,16,18)(H4,14,15,17);1H
InChIKeyOHJYZWBLPNVJLK-UHFFFAOYSA-N
MW300.79 g/mol
LogP0.90
Rot. Bonds7

About N-[4-(diaminomethylideneamino)butyl]-4-methoxybenzamide;hydrochloride

N-[4-(diaminomethylideneamino)butyl]-4-methoxybenzamide;hydrochloride (PubChem CID 174646948) has the molecular formula C13H21ClN4O2 and a molecular weight of 300.79 g/mol. Its IUPAC name is N-[4-(diaminomethylideneamino)butyl]-4-methoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(diaminomethylideneamino)butyl]-4-methoxybenzamide;hydrochloride
PubChem CID174646948
Molecular FormulaC13H21ClN4O2
Molecular Weight300.79 g/mol
Exact Mass300.14
IUPAC NameN-[4-(diaminomethylideneamino)butyl]-4-methoxybenzamide;hydrochloride
SMILESCOc1ccc(C(=O)NCCCCN=C(N)N)cc1.Cl
InChIInChI=1S/C13H20N4O2.ClH/c1-19-11-6-4-10(5-7-11)12(18)16-8-2-3-9-17-13(14)15;/h4-7H,2-3,8-9H2,1H3,(H,16,18)(H4,14,15,17);1H
InChIKeyOHJYZWBLPNVJLK-UHFFFAOYSA-N
XLogP0.90
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(diaminomethylideneamino)ethyl]-4-methoxybenzamide;hydroiodide
CID 110918638
N-[5-(diaminomethylideneamino)pentyl]benzamide
CID 21298945
4-methoxy-N-pentylbenzamide
CID 3113360
4-methoxy-N-(4-methoxybutyl)benzamide
CID 110417955
N-hexyl-4-methoxy(11C)benzamide
CID 177422178
4-methoxy-N-nonylbenzamide
CID 3557385
N-[2-[(N-ethyl-N'-hexylcarbamimidoyl)amino]ethyl]-4-methoxybenzamide
CID 111161547
3-cyclopentyloxy-N-[4-(diaminomethylideneamino)butyl]-4-methoxybenzamide
CID 175335295
N-(7,7-dimethyloctyl)-4-methoxybenzamide
CID 168820142
N-[2-[bis(ethylamino)methylideneamino]ethyl]-4-methoxybenzamide
CID 110918641
4-methoxy-N-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide
CID 111128457
N-[2-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110973731

Frequently Asked Questions

What is the IUPAC name of N-[4-(diaminomethylideneamino)butyl]-4-methoxybenzamide;hydrochloride?
The IUPAC name of N-[4-(diaminomethylideneamino)butyl]-4-methoxybenzamide;hydrochloride (CID 174646948) is N-[4-(diaminomethylideneamino)butyl]-4-methoxybenzamide;hydrochloride.
What is the SMILES notation for N-[4-(diaminomethylideneamino)butyl]-4-methoxybenzamide;hydrochloride?
The canonical SMILES for N-[4-(diaminomethylideneamino)butyl]-4-methoxybenzamide;hydrochloride is COc1ccc(C(=O)NCCCCN=C(N)N)cc1.Cl.
What is the InChIKey of N-[4-(diaminomethylideneamino)butyl]-4-methoxybenzamide;hydrochloride?
The InChIKey is OHJYZWBLPNVJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2.ClH/c1-19-11-6-4-10(5-7-11)12(18)16-8-2-3-9-17-13(14)15;/h4-7H,2-3,8-9H2,1H3,(H,16,18)(H4,14,15,17);1H.
What are the key properties of N-[4-(diaminomethylideneamino)butyl]-4-methoxybenzamide;hydrochloride?
N-[4-(diaminomethylideneamino)butyl]-4-methoxybenzamide;hydrochloride has a molecular weight of 300.79 g/mol, XLogP of 0.90, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diaminomethylideneamino)butyl]-4-methoxybenzamide;hydrochloride is sourced from PubChem (CID 174646948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).