1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-1-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]-3-ethylurea

C27H32N6O2 — CID 15392363

IUPAC1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-1-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]-3-ethylurea
SMILES[H]/N=C(\N)c1ccc2ccc(CN(C(=O)NCC)c3ccc(OC4CCN(/C(C)=N/[H])C4)cc3)cc2c1
InChIInChI=1S/C27H32N6O2/c1-3-31-27(34)33(16-19-4-5-20-6-7-21(26(29)30)15-22(20)14-19)23-8-10-24(11-9-23)35-25-12-13-32(17-25)18(2)28/h4-11,14-15,25,28H,3,12-13,16-17H2,1-2H3,(H3,29,30)(H,31,34)/b28-18+
InChIKeyDKGPAAJBVGBTTA-MTDXEUNCSA-N
MW472.59 g/mol
LogP4.31
Rot. Bonds7

About 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-1-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]-3-ethylurea

1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-1-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]-3-ethylurea (PubChem CID 15392363) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-1-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-1-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]-3-ethylurea
PubChem CID15392363
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-1-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]-3-ethylurea
SMILES[H]/N=C(\N)c1ccc2ccc(CN(C(=O)NCC)c3ccc(OC4CCN(/C(C)=N/[H])C4)cc3)cc2c1
InChIInChI=1S/C27H32N6O2/c1-3-31-27(34)33(16-19-4-5-20-6-7-21(26(29)30)15-22(20)14-19)23-8-10-24(11-9-23)35-25-12-13-32(17-25)18(2)28/h4-11,14-15,25,28H,3,12-13,16-17H2,1-2H3,(H3,29,30)(H,31,34)/b28-18+
InChIKeyDKGPAAJBVGBTTA-MTDXEUNCSA-N
XLogP4.31
TPSA118.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

N-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]-3-methoxybenzamide
CID 15392272
[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate
CID 67593451
2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid
CID 139881441
7-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-ethylsulfonylanilino]methyl]naphthalene-2-carboximidamide
CID 15392280
3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride
CID 139881447
ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate
CID 85082286
7-[2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propyl]naphthalene-2-carboximidamide
CID 22944153
(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoic acid;pentahydrate;hydrochloride
CID 162304582
7-[[N-butylsulfonyl-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]methyl]naphthalene-2-carboximidamide
CID 15392310
3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3R)-1-ethanimidoylpiperidin-3-yl]oxyphenyl]propanoic acid
CID 139614556
7-[[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl-methylsulfonylamino]methyl]naphthalene-2-carboximidamide
CID 67597865
2-[(7-carbamimidoylnaphthalene-2-carbonyl)-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 67597449

Frequently Asked Questions

What is the IUPAC name of 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-1-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]-3-ethylurea?
The IUPAC name of 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-1-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]-3-ethylurea (CID 15392363) is 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-1-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]-3-ethylurea.
What is the SMILES notation for 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-1-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]-3-ethylurea?
The canonical SMILES for 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-1-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]-3-ethylurea is [H]/N=C(\N)c1ccc2ccc(CN(C(=O)NCC)c3ccc(OC4CCN(/C(C)=N/[H])C4)cc3)cc2c1.
What is the InChIKey of 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-1-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]-3-ethylurea?
The InChIKey is DKGPAAJBVGBTTA-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-3-31-27(34)33(16-19-4-5-20-6-7-21(26(29)30)15-22(20)14-19)23-8-10-24(11-9-23)35-25-12-13-32(17-25)18(2)28/h4-11,14-15,25,28H,3,12-13,16-17H2,1-2H3,(H3,29,30)(H,31,34)/b28-18+.
What are the key properties of 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-1-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]-3-ethylurea?
1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-1-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]-3-ethylurea has a molecular weight of 472.59 g/mol, XLogP of 4.31, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-1-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]-3-ethylurea is sourced from PubChem (CID 15392363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).