N-cyano-N'-[(2,2-dimethylcyclopentyl)methyl]-4-hexoxybenzenecarboximidamide

C22H33N3O — CID 59913456

IUPACN-cyano-N'-[(2,2-dimethylcyclopentyl)methyl]-4-hexoxybenzenecarboximidamide
SMILESCCCCCCOc1ccc(/C(=N/CC2CCCC2(C)C)NC#N)cc1
InChIInChI=1S/C22H33N3O/c1-4-5-6-7-15-26-20-12-10-18(11-13-20)21(25-17-23)24-16-19-9-8-14-22(19,2)3/h10-13,19H,4-9,14-16H2,1-3H3,(H,24,25)
InChIKeyPNDHFXVMYLTUCF-UHFFFAOYSA-N
MW355.53 g/mol
LogP5.29
Rot. Bonds9

About N-cyano-N'-[(2,2-dimethylcyclopentyl)methyl]-4-hexoxybenzenecarboximidamide

N-cyano-N'-[(2,2-dimethylcyclopentyl)methyl]-4-hexoxybenzenecarboximidamide (PubChem CID 59913456) has the molecular formula C22H33N3O and a molecular weight of 355.53 g/mol. Its IUPAC name is N-cyano-N'-[(2,2-dimethylcyclopentyl)methyl]-4-hexoxybenzenecarboximidamide.

Molecular Properties

Compound NameN-cyano-N'-[(2,2-dimethylcyclopentyl)methyl]-4-hexoxybenzenecarboximidamide
PubChem CID59913456
Molecular FormulaC22H33N3O
Molecular Weight355.53 g/mol
Exact Mass355.26
IUPAC NameN-cyano-N'-[(2,2-dimethylcyclopentyl)methyl]-4-hexoxybenzenecarboximidamide
SMILESCCCCCCOc1ccc(/C(=N/CC2CCCC2(C)C)NC#N)cc1
InChIInChI=1S/C22H33N3O/c1-4-5-6-7-15-26-20-12-10-18(11-13-20)21(25-17-23)24-16-19-9-8-14-22(19,2)3/h10-13,19H,4-9,14-16H2,1-3H3,(H,24,25)
InChIKeyPNDHFXVMYLTUCF-UHFFFAOYSA-N
XLogP5.29
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.53
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2,2-dimethylcyclopentyl)methyl]-4-hexoxybenzamide
CID 22992855
[(1S,2R)-1-amino-2-[(4-heptoxyphenyl)methyl]cyclopentyl]methanol
CID 71018256
(4-cyano-4-hexylcyclohexyl) 4-butoxybenzoate
CID 19819454
(4-cyano-4-heptylcyclohexyl) 4-(4-nonoxyphenyl)benzoate
CID 19979975
[(1R,2R)-1-amino-2-[(4-heptoxyphenyl)methyl]cyclopentyl]methyloxidanium
CID 163701678
N,N'-dicyclohexylmethanediimine;4-hexoxybenzoic acid
CID 158425705
1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
(4-amino-3,3-dimethylpiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 120814614
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-[(4-hexoxyphenyl)hydrazinylidene]propanedinitrile
CID 169337835
4-decoxybenzonitrile
CID 19021371

Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-[(2,2-dimethylcyclopentyl)methyl]-4-hexoxybenzenecarboximidamide?
The IUPAC name of N-cyano-N'-[(2,2-dimethylcyclopentyl)methyl]-4-hexoxybenzenecarboximidamide (CID 59913456) is N-cyano-N'-[(2,2-dimethylcyclopentyl)methyl]-4-hexoxybenzenecarboximidamide.
What is the SMILES notation for N-cyano-N'-[(2,2-dimethylcyclopentyl)methyl]-4-hexoxybenzenecarboximidamide?
The canonical SMILES for N-cyano-N'-[(2,2-dimethylcyclopentyl)methyl]-4-hexoxybenzenecarboximidamide is CCCCCCOc1ccc(/C(=N/CC2CCCC2(C)C)NC#N)cc1.
What is the InChIKey of N-cyano-N'-[(2,2-dimethylcyclopentyl)methyl]-4-hexoxybenzenecarboximidamide?
The InChIKey is PNDHFXVMYLTUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O/c1-4-5-6-7-15-26-20-12-10-18(11-13-20)21(25-17-23)24-16-19-9-8-14-22(19,2)3/h10-13,19H,4-9,14-16H2,1-3H3,(H,24,25).
What are the key properties of N-cyano-N'-[(2,2-dimethylcyclopentyl)methyl]-4-hexoxybenzenecarboximidamide?
N-cyano-N'-[(2,2-dimethylcyclopentyl)methyl]-4-hexoxybenzenecarboximidamide has a molecular weight of 355.53 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-[(2,2-dimethylcyclopentyl)methyl]-4-hexoxybenzenecarboximidamide is sourced from PubChem (CID 59913456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).