1-[[4-[7-(cyclohexylmethoxy)heptyl]anilino]-hydroxymethyl]cyclopropane-1-carboximidamide

C25H41N3O2 — CID 123634425

IUPAC1-[[4-[7-(cyclohexylmethoxy)heptyl]anilino]-hydroxymethyl]cyclopropane-1-carboximidamide
SMILES[H]/N=C(\N)C1(C(O)Nc2ccc(CCCCCCCOCC3CCCCC3)cc2)CC1
InChIInChI=1S/C25H41N3O2/c26-23(27)25(16-17-25)24(29)28-22-14-12-20(13-15-22)9-5-2-1-3-8-18-30-19-21-10-6-4-7-11-21/h12-15,21,24,28-29H,1-11,16-19H2,(H3,26,27)
InChIKeyBZDGKYQXKBWYOX-UHFFFAOYSA-N
MW415.62 g/mol
LogP5.22
Rot. Bonds14

About 1-[[4-[7-(cyclohexylmethoxy)heptyl]anilino]-hydroxymethyl]cyclopropane-1-carboximidamide

1-[[4-[7-(cyclohexylmethoxy)heptyl]anilino]-hydroxymethyl]cyclopropane-1-carboximidamide (PubChem CID 123634425) has the molecular formula C25H41N3O2 and a molecular weight of 415.62 g/mol. Its IUPAC name is 1-[[4-[7-(cyclohexylmethoxy)heptyl]anilino]-hydroxymethyl]cyclopropane-1-carboximidamide.

Molecular Properties

Compound Name1-[[4-[7-(cyclohexylmethoxy)heptyl]anilino]-hydroxymethyl]cyclopropane-1-carboximidamide
PubChem CID123634425
Molecular FormulaC25H41N3O2
Molecular Weight415.62 g/mol
Exact Mass415.32
IUPAC Name1-[[4-[7-(cyclohexylmethoxy)heptyl]anilino]-hydroxymethyl]cyclopropane-1-carboximidamide
SMILES[H]/N=C(\N)C1(C(O)Nc2ccc(CCCCCCCOCC3CCCCC3)cc2)CC1
InChIInChI=1S/C25H41N3O2/c26-23(27)25(16-17-25)24(29)28-22-14-12-20(13-15-22)9-5-2-1-3-8-18-30-19-21-10-6-4-7-11-21/h12-15,21,24,28-29H,1-11,16-19H2,(H3,26,27)
InChIKeyBZDGKYQXKBWYOX-UHFFFAOYSA-N
XLogP5.22
TPSA91.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]cyclopropane-1-carboximidamide
CID 159302691
N-(1-carbamimidoylcyclopropyl)-4-[7-(cyclopentylmethoxy)heptyl]benzamide;hydrochloride
CID 53248467
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
[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
[4-[7-(cyclohexylmethoxy)heptyl]phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 129239353
1-carbamimidoyl-N-(4-decylphenyl)cyclopropane-1-carboxamide
CID 46197558
3-[2-(cyclopropylmethoxy)ethoxy]propylbenzene
CID 54112131
9-(cyclohexylmethoxy)nonane-1-thiol
CID 105344448
N-(1-carbamimidoylcyclopropyl)-4-undecylbenzamide
CID 129231652
4-[3-(cyclohexylmethoxy)propoxy]benzenecarbothioamide
CID 62383372
N-[2-(cyclohexylmethoxy)ethyl]-4-methylaniline
CID 62584767

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[7-(cyclohexylmethoxy)heptyl]anilino]-hydroxymethyl]cyclopropane-1-carboximidamide?
The IUPAC name of 1-[[4-[7-(cyclohexylmethoxy)heptyl]anilino]-hydroxymethyl]cyclopropane-1-carboximidamide (CID 123634425) is 1-[[4-[7-(cyclohexylmethoxy)heptyl]anilino]-hydroxymethyl]cyclopropane-1-carboximidamide.
What is the SMILES notation for 1-[[4-[7-(cyclohexylmethoxy)heptyl]anilino]-hydroxymethyl]cyclopropane-1-carboximidamide?
The canonical SMILES for 1-[[4-[7-(cyclohexylmethoxy)heptyl]anilino]-hydroxymethyl]cyclopropane-1-carboximidamide is [H]/N=C(\N)C1(C(O)Nc2ccc(CCCCCCCOCC3CCCCC3)cc2)CC1.
What is the InChIKey of 1-[[4-[7-(cyclohexylmethoxy)heptyl]anilino]-hydroxymethyl]cyclopropane-1-carboximidamide?
The InChIKey is BZDGKYQXKBWYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O2/c26-23(27)25(16-17-25)24(29)28-22-14-12-20(13-15-22)9-5-2-1-3-8-18-30-19-21-10-6-4-7-11-21/h12-15,21,24,28-29H,1-11,16-19H2,(H3,26,27).
What are the key properties of 1-[[4-[7-(cyclohexylmethoxy)heptyl]anilino]-hydroxymethyl]cyclopropane-1-carboximidamide?
1-[[4-[7-(cyclohexylmethoxy)heptyl]anilino]-hydroxymethyl]cyclopropane-1-carboximidamide has a molecular weight of 415.62 g/mol, XLogP of 5.22, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[7-(cyclohexylmethoxy)heptyl]anilino]-hydroxymethyl]cyclopropane-1-carboximidamide is sourced from PubChem (CID 123634425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).