N'-[4-[3-(dibutylamino)propoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride

C30H40ClN3O — CID 45261693

IUPACN'-[4-[3-(dibutylamino)propoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride
SMILESCCCCN(CCCC)CCCOc1ccc(/N=C(\Nc2ccccc2)c2ccccc2)cc1.Cl
InChIInChI=1S/C30H39N3O.ClH/c1-3-5-22-33(23-6-4-2)24-13-25-34-29-20-18-28(19-21-29)32-30(26-14-9-7-10-15-26)31-27-16-11-8-12-17-27;/h7-12,14-21H,3-6,13,22-25H2,1-2H3,(H,31,32);1H
InChIKeyXAOHQVKJAIWNQK-UHFFFAOYSA-N
MW494.12 g/mol
LogP7.97
Rot. Bonds14

About N'-[4-[3-(dibutylamino)propoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride

N'-[4-[3-(dibutylamino)propoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride (PubChem CID 45261693) has the molecular formula C30H40ClN3O and a molecular weight of 494.12 g/mol. Its IUPAC name is N'-[4-[3-(dibutylamino)propoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-[4-[3-(dibutylamino)propoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride
PubChem CID45261693
Molecular FormulaC30H40ClN3O
Molecular Weight494.12 g/mol
Exact Mass493.29
IUPAC NameN'-[4-[3-(dibutylamino)propoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride
SMILESCCCCN(CCCC)CCCOc1ccc(/N=C(\Nc2ccccc2)c2ccccc2)cc1.Cl
InChIInChI=1S/C30H39N3O.ClH/c1-3-5-22-33(23-6-4-2)24-13-25-34-29-20-18-28(19-21-29)32-30(26-14-9-7-10-15-26)31-27-16-11-8-12-17-27;/h7-12,14-21H,3-6,13,22-25H2,1-2H3,(H,31,32);1H
InChIKeyXAOHQVKJAIWNQK-UHFFFAOYSA-N
XLogP7.97
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.12
LogP ≤ 57.97
H-Bond Donors ≤ 51
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'-[4-[2-(dimethylamino)ethoxy]phenyl]-N-phenylbenzenecarboximidamide;dihydrobromide
CID 12935403
4-chloro-N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride
CID 45265026
1,2-bis(4-butoxyphenyl)guanidine;hydrobromide
CID 22675707
N-(4-benzamidophenyl)-4-butoxybenzamide
CID 17235408
N-[4-[[4-[(4-hexoxyphenyl)diazenyl]phenyl]diazenyl]phenyl]acetamide
CID 126491954
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-pentoxybenzoate
CID 3884549
N-[3-[4-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine
CID 19759163
2-[2-hydroxyethyl-[5-[4-[(4-octoxyphenyl)diazenyl]phenoxy]pentyl]amino]ethanol
CID 101231376
3-butoxy-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4958264
2-(4-dodecoxyanilino)-N-phenylprop-2-enamide;ethane
CID 91513037
N-(4-butoxyphenyl)-3-(2-phenoxyethoxy)benzamide
CID 4955059
phenyl-(4-undecoxyphenyl)diazene
CID 162717560

Frequently Asked Questions

What is the IUPAC name of N'-[4-[3-(dibutylamino)propoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride?
The IUPAC name of N'-[4-[3-(dibutylamino)propoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride (CID 45261693) is N'-[4-[3-(dibutylamino)propoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride.
What is the SMILES notation for N'-[4-[3-(dibutylamino)propoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride?
The canonical SMILES for N'-[4-[3-(dibutylamino)propoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride is CCCCN(CCCC)CCCOc1ccc(/N=C(\Nc2ccccc2)c2ccccc2)cc1.Cl.
What is the InChIKey of N'-[4-[3-(dibutylamino)propoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride?
The InChIKey is XAOHQVKJAIWNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O.ClH/c1-3-5-22-33(23-6-4-2)24-13-25-34-29-20-18-28(19-21-29)32-30(26-14-9-7-10-15-26)31-27-16-11-8-12-17-27;/h7-12,14-21H,3-6,13,22-25H2,1-2H3,(H,31,32);1H.
What are the key properties of N'-[4-[3-(dibutylamino)propoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride?
N'-[4-[3-(dibutylamino)propoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride has a molecular weight of 494.12 g/mol, XLogP of 7.97, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[3-(dibutylamino)propoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride is sourced from PubChem (CID 45261693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).