1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]-N'-hydroxycyclopropane-1-carboximidamide

C26H40N2O3 — CID 172984941

IUPAC1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]-N'-hydroxycyclopropane-1-carboximidamide
SMILESN/C(=N\O)C1(C(=O)Cc2ccc(CCCCCCCOCC3CCCCC3)cc2)CC1
InChIInChI=1S/C26H40N2O3/c27-25(28-30)26(16-17-26)24(29)19-22-14-12-21(13-15-22)9-5-2-1-3-8-18-31-20-23-10-6-4-7-11-23/h12-15,23,30H,1-11,16-20H2,(H2,27,28)
InChIKeyNGWDCTJWZIOOPS-UHFFFAOYSA-N
MW428.62 g/mol
LogP5.41
Rot. Bonds14

About 1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]-N'-hydroxycyclopropane-1-carboximidamide

1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]-N'-hydroxycyclopropane-1-carboximidamide (PubChem CID 172984941) has the molecular formula C26H40N2O3 and a molecular weight of 428.62 g/mol. Its IUPAC name is 1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]-N'-hydroxycyclopropane-1-carboximidamide.

Molecular Properties

Compound Name1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]-N'-hydroxycyclopropane-1-carboximidamide
PubChem CID172984941
Molecular FormulaC26H40N2O3
Molecular Weight428.62 g/mol
Exact Mass428.30
IUPAC Name1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]-N'-hydroxycyclopropane-1-carboximidamide
SMILESN/C(=N\O)C1(C(=O)Cc2ccc(CCCCCCCOCC3CCCCC3)cc2)CC1
InChIInChI=1S/C26H40N2O3/c27-25(28-30)26(16-17-26)24(29)19-22-14-12-21(13-15-22)9-5-2-1-3-8-18-31-20-23-10-6-4-7-11-23/h12-15,23,30H,1-11,16-20H2,(H2,27,28)
InChIKeyNGWDCTJWZIOOPS-UHFFFAOYSA-N
XLogP5.41
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 55.41
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]cyclopropane-1-carboximidamide
CID 159302691
N'-hydroxy-1-[2-(4-undecylphenyl)acetyl]cyclopropane-1-carboximidamide
CID 172982355
N-(1-carbamimidoylcyclopropyl)-4-[7-(cyclopentylmethoxy)heptyl]benzamide;hydrochloride
CID 53248467
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
N-[2-(cyclopropylmethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide
CID 80594743
1-[2-(4-tetradecylphenyl)acetyl]cyclopropane-1-carboximidamide
CID 158551361
4-[7-(1-adamantylmethoxy)heptyl]-N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]benzamide
CID 129231663
3-(cyclohexylmethoxy)propanamide
CID 22444983
bis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate
CID 174219135
N-(cyclobutylmethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76919567

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]-N'-hydroxycyclopropane-1-carboximidamide?
The IUPAC name of 1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]-N'-hydroxycyclopropane-1-carboximidamide (CID 172984941) is 1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]-N'-hydroxycyclopropane-1-carboximidamide.
What is the SMILES notation for 1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]-N'-hydroxycyclopropane-1-carboximidamide?
The canonical SMILES for 1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]-N'-hydroxycyclopropane-1-carboximidamide is N/C(=N\O)C1(C(=O)Cc2ccc(CCCCCCCOCC3CCCCC3)cc2)CC1.
What is the InChIKey of 1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]-N'-hydroxycyclopropane-1-carboximidamide?
The InChIKey is NGWDCTJWZIOOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O3/c27-25(28-30)26(16-17-26)24(29)19-22-14-12-21(13-15-22)9-5-2-1-3-8-18-31-20-23-10-6-4-7-11-23/h12-15,23,30H,1-11,16-20H2,(H2,27,28).
What are the key properties of 1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]-N'-hydroxycyclopropane-1-carboximidamide?
1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]-N'-hydroxycyclopropane-1-carboximidamide has a molecular weight of 428.62 g/mol, XLogP of 5.41, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]-N'-hydroxycyclopropane-1-carboximidamide is sourced from PubChem (CID 172984941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).