1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]cyclopropane-1-carboximidamide

C26H40N2O2 — CID 159302691

IUPAC1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]cyclopropane-1-carboximidamide
SMILES[H]/N=C(\N)C1(C(=O)Cc2ccc(CCCCCCCOCC3CCCCC3)cc2)CC1
InChIInChI=1S/C26H40N2O2/c27-25(28)26(16-17-26)24(29)19-22-14-12-21(13-15-22)9-5-2-1-3-8-18-30-20-23-10-6-4-7-11-23/h12-15,23H,1-11,16-20H2,(H3,27,28)
InChIKeyZJUNAQIMTOVZKV-UHFFFAOYSA-N
MW412.62 g/mol
LogP5.60
Rot. Bonds14

About 1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]cyclopropane-1-carboximidamide

1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]cyclopropane-1-carboximidamide (PubChem CID 159302691) has the molecular formula C26H40N2O2 and a molecular weight of 412.62 g/mol. Its IUPAC name is 1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]cyclopropane-1-carboximidamide.

Molecular Properties

Compound Name1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]cyclopropane-1-carboximidamide
PubChem CID159302691
Molecular FormulaC26H40N2O2
Molecular Weight412.62 g/mol
Exact Mass412.31
IUPAC Name1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]cyclopropane-1-carboximidamide
SMILES[H]/N=C(\N)C1(C(=O)Cc2ccc(CCCCCCCOCC3CCCCC3)cc2)CC1
InChIInChI=1S/C26H40N2O2/c27-25(28)26(16-17-26)24(29)19-22-14-12-21(13-15-22)9-5-2-1-3-8-18-30-20-23-10-6-4-7-11-23/h12-15,23H,1-11,16-20H2,(H3,27,28)
InChIKeyZJUNAQIMTOVZKV-UHFFFAOYSA-N
XLogP5.60
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 55.60
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

1-[1-(1-aminoethenyl)cyclopropyl]-2-[4-[6-(cyclohexylmethoxy)hexyl]phenyl]ethanone
CID 158184364
1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]-N'-hydroxycyclopropane-1-carboximidamide
CID 172984941
N-(1-carbamimidoylcyclopropyl)-4-[7-(cyclopentylmethoxy)heptyl]benzamide;hydrochloride
CID 53248467
1-[2-(4-tetradecylphenyl)acetyl]cyclopropane-1-carboximidamide
CID 158551361
1-[[4-[7-(cyclohexylmethoxy)heptyl]anilino]-hydroxymethyl]cyclopropane-1-carboximidamide
CID 123634425
[4-[7-(cyclohexylmethoxy)heptyl]phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 129239353
[2-(1-aminoethenyl)pyrrolidin-1-yl]-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]methanone;[2-(1-aminoethenyl)pyrrolidin-1-yl]-(4-dodecylphenyl)methanone;[2-(1-aminoethenyl)pyrrolidin-1-yl]-(4-undecylphenyl)methanone;1-[4-(9-cyclohexylnonyl)benzoyl]pyrrolidine-2-carboximidamide
CID 158954415
1-carbamimidoyl-N-(4-decylphenyl)cyclopropane-1-carboxamide
CID 46197558
N'-hydroxy-1-[2-(4-undecylphenyl)acetyl]cyclopropane-1-carboximidamide
CID 172982355
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-cyclohexylpropanoate
CID 118235221
3-(cyclohexylmethoxy)propanamide
CID 22444983
bis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate
CID 174219135

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]cyclopropane-1-carboximidamide?
The IUPAC name of 1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]cyclopropane-1-carboximidamide (CID 159302691) is 1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]cyclopropane-1-carboximidamide.
What is the SMILES notation for 1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]cyclopropane-1-carboximidamide?
The canonical SMILES for 1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]cyclopropane-1-carboximidamide is [H]/N=C(\N)C1(C(=O)Cc2ccc(CCCCCCCOCC3CCCCC3)cc2)CC1.
What is the InChIKey of 1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]cyclopropane-1-carboximidamide?
The InChIKey is ZJUNAQIMTOVZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O2/c27-25(28)26(16-17-26)24(29)19-22-14-12-21(13-15-22)9-5-2-1-3-8-18-30-20-23-10-6-4-7-11-23/h12-15,23H,1-11,16-20H2,(H3,27,28).
What are the key properties of 1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]cyclopropane-1-carboximidamide?
1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]cyclopropane-1-carboximidamide has a molecular weight of 412.62 g/mol, XLogP of 5.60, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]cyclopropane-1-carboximidamide is sourced from PubChem (CID 159302691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).