4-(9-amino-9-propan-2-yliminononoxy)-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride

C22H40Cl2N4O — CID 155558192

IUPAC4-(9-amino-9-propan-2-yliminononoxy)-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride
SMILESCC(C)/N=C(\N)CCCCCCCCOc1ccc(/C(N)=N/C(C)C)cc1.Cl.Cl
InChIInChI=1S/C22H38N4O.2ClH/c1-17(2)25-21(23)11-9-7-5-6-8-10-16-27-20-14-12-19(13-15-20)22(24)26-18(3)4;;/h12-15,17-18H,5-11,16H2,1-4H3,(H2,23,25)(H2,24,26);2*1H
InChIKeyADGMXXOKYZRNNX-UHFFFAOYSA-N
MW447.50 g/mol
LogP5.52
Rot. Bonds13

About 4-(9-amino-9-propan-2-yliminononoxy)-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride

4-(9-amino-9-propan-2-yliminononoxy)-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride (PubChem CID 155558192) has the molecular formula C22H40Cl2N4O and a molecular weight of 447.50 g/mol. Its IUPAC name is 4-(9-amino-9-propan-2-yliminononoxy)-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name4-(9-amino-9-propan-2-yliminononoxy)-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride
PubChem CID155558192
Molecular FormulaC22H40Cl2N4O
Molecular Weight447.50 g/mol
Exact Mass446.26
IUPAC Name4-(9-amino-9-propan-2-yliminononoxy)-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride
SMILESCC(C)/N=C(\N)CCCCCCCCOc1ccc(/C(N)=N/C(C)C)cc1.Cl.Cl
InChIInChI=1S/C22H38N4O.2ClH/c1-17(2)25-21(23)11-9-7-5-6-8-10-16-27-20-14-12-19(13-15-20)22(24)26-18(3)4;;/h12-15,17-18H,5-11,16H2,1-4H3,(H2,23,25)(H2,24,26);2*1H
InChIKeyADGMXXOKYZRNNX-UHFFFAOYSA-N
XLogP5.52
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 55.52
H-Bond Donors ≤ 52
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'-propan-2-yl-3-[4-[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]butoxy]benzenecarboximidamide;dihydrochloride
CID 90664305
N'-(3-methylbutyl)-4-[5-[4-[N'-(3-methylbutyl)carbamimidoyl]phenoxy]pentoxy]benzenecarboximidamide;hydrochloride
CID 44531498
4-methoxy-N'-propan-2-ylbenzenecarboximidamide
CID 62048818
4-[6-[3,5-bis[6-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]hexoxy]phenoxy]hexoxy]-N'-hydroxybenzenecarboximidamide;ethane
CID 142380100
N-hydroxy-4-[9-(hydroxyamino)-9-propan-2-yliminononoxy]-N'-propan-2-ylbenzenecarboximidamide;dihydrobromide
CID 155516271
2-[4-(6-phenoxyhexoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
CID 45271048
4-(11-amino-11-oxoundecoxy)benzoic acid
CID 141366511
[[[4-[5-[4-(N'-acetyloxycarbamimidoyl)phenoxy]pentoxy]phenyl]-aminomethylidene]amino] acetate
CID 85065630
5-(4-butan-2-ylphenoxy)-N'-hydroxypentanimidamide
CID 107665073
N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]propoxy]benzenecarboximidamide
CID 5480201
4-butoxy-N'-hydroxybenzenecarboximidamide
CID 2255598
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865

Frequently Asked Questions

What is the IUPAC name of 4-(9-amino-9-propan-2-yliminononoxy)-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride?
The IUPAC name of 4-(9-amino-9-propan-2-yliminononoxy)-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride (CID 155558192) is 4-(9-amino-9-propan-2-yliminononoxy)-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 4-(9-amino-9-propan-2-yliminononoxy)-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride?
The canonical SMILES for 4-(9-amino-9-propan-2-yliminononoxy)-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride is CC(C)/N=C(\N)CCCCCCCCOc1ccc(/C(N)=N/C(C)C)cc1.Cl.Cl.
What is the InChIKey of 4-(9-amino-9-propan-2-yliminononoxy)-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride?
The InChIKey is ADGMXXOKYZRNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O.2ClH/c1-17(2)25-21(23)11-9-7-5-6-8-10-16-27-20-14-12-19(13-15-20)22(24)26-18(3)4;;/h12-15,17-18H,5-11,16H2,1-4H3,(H2,23,25)(H2,24,26);2*1H.
What are the key properties of 4-(9-amino-9-propan-2-yliminononoxy)-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride?
4-(9-amino-9-propan-2-yliminononoxy)-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride has a molecular weight of 447.50 g/mol, XLogP of 5.52, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-amino-9-propan-2-yliminononoxy)-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 155558192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).