4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide

C22H27N5O2 — CID 11654059

IUPAC4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(c2ccc(OC(C)C)c(OCC)c2)c2ncc[nH]2)cc1
InChIInChI=1S/C22H27N5O2/c1-4-28-19-13-16(7-10-18(19)29-14(2)3)20(22-25-11-12-26-22)27-17-8-5-15(6-9-17)21(23)24/h5-14,20,27H,4H2,1-3H3,(H3,23,24)(H,25,26)
InChIKeyBHBMIBBTFMPJDB-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.08
Rot. Bonds9

About 4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide

4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide (PubChem CID 11654059) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide
PubChem CID11654059
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(c2ccc(OC(C)C)c(OCC)c2)c2ncc[nH]2)cc1
InChIInChI=1S/C22H27N5O2/c1-4-28-19-13-16(7-10-18(19)29-14(2)3)20(22-25-11-12-26-22)27-17-8-5-15(6-9-17)21(23)24/h5-14,20,27H,4H2,1-3H3,(H3,23,24)(H,25,26)
InChIKeyBHBMIBBTFMPJDB-UHFFFAOYSA-N
XLogP4.08
TPSA109.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-{[3-(cyclopentyloxy)-4-methoxyphenyl]methyl}-N-ethyl-8-(propan-2-yl)-3H-purin-6-amine
CID 135430158
5-(4-Methoxyphenyl)-2-phenyl-1H-imidazole
CID 12024852
(R)-2-amino-2-(4-(4-(4-phenylbutoxy)phenyl)-1H-imidazol-2-yl)propyl dihydrogen phosphate
CID 44565738
3-methoxy-4-[(2S)-1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yl]oxybenzonitrile
CID 138471365
5-(4-Butoxy-phenyl)-1H-imidazole
CID 11275964
2-(3-(2-((1H-Imidazol-2-yl)methyl)-6-methoxyphenoxy)benzyl)-1H-imidazole
CID 131751423
Kallikrein 5-IN-2
CID 138115400
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol
CID 13157371
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol
CID 13157374
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-methyl-1H-imidazol-2-yl)phenoxy]propan-2-ol
CID 13157412
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-[5-(methoxymethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol
CID 13621651
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-[5-(ethoxymethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol
CID 13621656

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide (CID 11654059) is 4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(c2ccc(OC(C)C)c(OCC)c2)c2ncc[nH]2)cc1.
What is the InChIKey of 4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide?
The InChIKey is BHBMIBBTFMPJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-4-28-19-13-16(7-10-18(19)29-14(2)3)20(22-25-11-12-26-22)27-17-8-5-15(6-9-17)21(23)24/h5-14,20,27H,4H2,1-3H3,(H3,23,24)(H,25,26).
What are the key properties of 4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide?
4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide has a molecular weight of 393.49 g/mol, XLogP of 4.08, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide is sourced from PubChem (CID 11654059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).