N'-(3-methylbutyl)-4-[5-[4-[N'-(3-methylbutyl)carbamimidoyl]phenoxy]pentoxy]benzenecarboximidamide;hydrochloride

C29H45ClN4O2 — CID 44531498

IUPACN'-(3-methylbutyl)-4-[5-[4-[N'-(3-methylbutyl)carbamimidoyl]phenoxy]pentoxy]benzenecarboximidamide;hydrochloride
SMILESCC(C)CC/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/CCC(C)C)cc2)cc1.Cl
InChIInChI=1S/C29H44N4O2.ClH/c1-22(2)16-18-32-28(30)24-8-12-26(13-9-24)34-20-6-5-7-21-35-27-14-10-25(11-15-27)29(31)33-19-17-23(3)4;/h8-15,22-23H,5-7,16-21H2,1-4H3,(H2,30,32)(H2,31,33);1H
InChIKeyWYAFVLMEMYXTEA-UHFFFAOYSA-N
MW517.16 g/mol
LogP6.24
Rot. Bonds16

About N'-(3-methylbutyl)-4-[5-[4-[N'-(3-methylbutyl)carbamimidoyl]phenoxy]pentoxy]benzenecarboximidamide;hydrochloride

N'-(3-methylbutyl)-4-[5-[4-[N'-(3-methylbutyl)carbamimidoyl]phenoxy]pentoxy]benzenecarboximidamide;hydrochloride (PubChem CID 44531498) has the molecular formula C29H45ClN4O2 and a molecular weight of 517.16 g/mol. Its IUPAC name is N'-(3-methylbutyl)-4-[5-[4-[N'-(3-methylbutyl)carbamimidoyl]phenoxy]pentoxy]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-(3-methylbutyl)-4-[5-[4-[N'-(3-methylbutyl)carbamimidoyl]phenoxy]pentoxy]benzenecarboximidamide;hydrochloride
PubChem CID44531498
Molecular FormulaC29H45ClN4O2
Molecular Weight517.16 g/mol
Exact Mass516.32
IUPAC NameN'-(3-methylbutyl)-4-[5-[4-[N'-(3-methylbutyl)carbamimidoyl]phenoxy]pentoxy]benzenecarboximidamide;hydrochloride
SMILESCC(C)CC/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/CCC(C)C)cc2)cc1.Cl
InChIInChI=1S/C29H44N4O2.ClH/c1-22(2)16-18-32-28(30)24-8-12-26(13-9-24)34-20-6-5-7-21-35-27-14-10-25(11-15-27)29(31)33-19-17-23(3)4;/h8-15,22-23H,5-7,16-21H2,1-4H3,(H2,30,32)(H2,31,33);1H
InChIKeyWYAFVLMEMYXTEA-UHFFFAOYSA-N
XLogP6.24
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.16
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-[4-(6-methylheptoxy)phenyl]benzamide
CID 58276365
4-(9-amino-9-propan-2-yliminononoxy)-N'-propan-2-ylbenzenecarboximidamide;dihydrochloride
CID 155558192
4-[6-[3,5-bis[6-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]hexoxy]phenoxy]hexoxy]-N'-hydroxybenzenecarboximidamide;ethane
CID 142380100
N'-hydroxy-4-[2-(3-methylbutylamino)ethoxy]benzenecarboximidamide
CID 77025462
[[[4-[5-[4-(N'-acetyloxycarbamimidoyl)phenoxy]pentoxy]phenyl]-aminomethylidene]amino] acetate
CID 85065630
2-(3-methylbutyl)-1-[2-(4-methylphenoxy)ethyl]guanidine
CID 111026821
N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]propoxy]benzenecarboximidamide
CID 5480201
N'-[2-(aminomethylideneamino)ethyl]-4-propoxybenzenecarboximidamide;ethane
CID 145384939
4-butoxy-N'-hydroxybenzenecarboximidamide
CID 2255598
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-(5-fluoropentoxy)-N'-hydroxybenzenecarboximidamide
CID 114280249
N'-hydroxy-4-[2-(2-methylpropoxy)ethoxy]benzenecarboximidamide
CID 61300990

Frequently Asked Questions

What is the IUPAC name of N'-(3-methylbutyl)-4-[5-[4-[N'-(3-methylbutyl)carbamimidoyl]phenoxy]pentoxy]benzenecarboximidamide;hydrochloride?
The IUPAC name of N'-(3-methylbutyl)-4-[5-[4-[N'-(3-methylbutyl)carbamimidoyl]phenoxy]pentoxy]benzenecarboximidamide;hydrochloride (CID 44531498) is N'-(3-methylbutyl)-4-[5-[4-[N'-(3-methylbutyl)carbamimidoyl]phenoxy]pentoxy]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for N'-(3-methylbutyl)-4-[5-[4-[N'-(3-methylbutyl)carbamimidoyl]phenoxy]pentoxy]benzenecarboximidamide;hydrochloride?
The canonical SMILES for N'-(3-methylbutyl)-4-[5-[4-[N'-(3-methylbutyl)carbamimidoyl]phenoxy]pentoxy]benzenecarboximidamide;hydrochloride is CC(C)CC/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/CCC(C)C)cc2)cc1.Cl.
What is the InChIKey of N'-(3-methylbutyl)-4-[5-[4-[N'-(3-methylbutyl)carbamimidoyl]phenoxy]pentoxy]benzenecarboximidamide;hydrochloride?
The InChIKey is WYAFVLMEMYXTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4O2.ClH/c1-22(2)16-18-32-28(30)24-8-12-26(13-9-24)34-20-6-5-7-21-35-27-14-10-25(11-15-27)29(31)33-19-17-23(3)4;/h8-15,22-23H,5-7,16-21H2,1-4H3,(H2,30,32)(H2,31,33);1H.
What are the key properties of N'-(3-methylbutyl)-4-[5-[4-[N'-(3-methylbutyl)carbamimidoyl]phenoxy]pentoxy]benzenecarboximidamide;hydrochloride?
N'-(3-methylbutyl)-4-[5-[4-[N'-(3-methylbutyl)carbamimidoyl]phenoxy]pentoxy]benzenecarboximidamide;hydrochloride has a molecular weight of 517.16 g/mol, XLogP of 6.24, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methylbutyl)-4-[5-[4-[N'-(3-methylbutyl)carbamimidoyl]phenoxy]pentoxy]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 44531498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).