7-[2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propyl]naphthalene-2-carboximidamide

C26H30N4O — CID 22944153

IUPAC7-[2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propyl]naphthalene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2ccc(CC(C)c3ccc(OC4CCN(/C(C)=N/[H])C4)cc3)cc2c1
InChIInChI=1S/C26H30N4O/c1-17(13-19-3-4-21-5-6-22(26(28)29)15-23(21)14-19)20-7-9-24(10-8-20)31-25-11-12-30(16-25)18(2)27/h3-10,14-15,17,25,27H,11-13,16H2,1-2H3,(H3,28,29)/b27-18+
InChIKeyQQVUQFQSRDOINO-OVVQPSECSA-N
MW414.55 g/mol
LogP4.92
Rot. Bonds6

About 7-[2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propyl]naphthalene-2-carboximidamide

7-[2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propyl]naphthalene-2-carboximidamide (PubChem CID 22944153) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is 7-[2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propyl]naphthalene-2-carboximidamide.

Molecular Properties

Compound Name7-[2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propyl]naphthalene-2-carboximidamide
PubChem CID22944153
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name7-[2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propyl]naphthalene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2ccc(CC(C)c3ccc(OC4CCN(/C(C)=N/[H])C4)cc3)cc2c1
InChIInChI=1S/C26H30N4O/c1-17(13-19-3-4-21-5-6-22(26(28)29)15-23(21)14-19)20-7-9-24(10-8-20)31-25-11-12-30(16-25)18(2)27/h3-10,14-15,17,25,27H,11-13,16H2,1-2H3,(H3,28,29)/b27-18+
InChIKeyQQVUQFQSRDOINO-OVVQPSECSA-N
XLogP4.92
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate
CID 85082286
(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoic acid;pentahydrate;hydrochloride
CID 162304582
3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3R)-1-ethanimidoylpiperidin-3-yl]oxyphenyl]propanoic acid
CID 139614556
[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate
CID 67593451
(2S)-2-[4-[(3S)-1-benzoylpyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid
CID 139911439
2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid
CID 139614510
3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 139614547
1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-1-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]-3-ethylurea
CID 15392363
2-[2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]ethyl]-1-benzofuran-5-carboximidamide;dihydrochloride
CID 45263195
3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 139614548
3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70074244
7-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylbenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide
CID 10345176

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propyl]naphthalene-2-carboximidamide?
The IUPAC name of 7-[2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propyl]naphthalene-2-carboximidamide (CID 22944153) is 7-[2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propyl]naphthalene-2-carboximidamide.
What is the SMILES notation for 7-[2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propyl]naphthalene-2-carboximidamide?
The canonical SMILES for 7-[2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propyl]naphthalene-2-carboximidamide is [H]/N=C(\N)c1ccc2ccc(CC(C)c3ccc(OC4CCN(/C(C)=N/[H])C4)cc3)cc2c1.
What is the InChIKey of 7-[2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propyl]naphthalene-2-carboximidamide?
The InChIKey is QQVUQFQSRDOINO-OVVQPSECSA-N. The full InChI is InChI=1S/C26H30N4O/c1-17(13-19-3-4-21-5-6-22(26(28)29)15-23(21)14-19)20-7-9-24(10-8-20)31-25-11-12-30(16-25)18(2)27/h3-10,14-15,17,25,27H,11-13,16H2,1-2H3,(H3,28,29)/b27-18+.
What are the key properties of 7-[2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propyl]naphthalene-2-carboximidamide?
7-[2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propyl]naphthalene-2-carboximidamide has a molecular weight of 414.55 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propyl]naphthalene-2-carboximidamide is sourced from PubChem (CID 22944153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).