4-(3-carbamimidoylphenoxy)-N-naphthalen-2-ylpyrrolidine-2-carboxamide

C22H22N4O2 — CID 22084744

IUPAC4-(3-carbamimidoylphenoxy)-N-naphthalen-2-ylpyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(OC2CNC(C(=O)Nc3ccc4ccccc4c3)C2)c1
InChIInChI=1S/C22H22N4O2/c23-21(24)16-6-3-7-18(11-16)28-19-12-20(25-13-19)22(27)26-17-9-8-14-4-1-2-5-15(14)10-17/h1-11,19-20,25H,12-13H2,(H3,23,24)(H,26,27)
InChIKeyZGLZYERIJLSAQY-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.87
Rot. Bonds5

About 4-(3-carbamimidoylphenoxy)-N-naphthalen-2-ylpyrrolidine-2-carboxamide

4-(3-carbamimidoylphenoxy)-N-naphthalen-2-ylpyrrolidine-2-carboxamide (PubChem CID 22084744) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 4-(3-carbamimidoylphenoxy)-N-naphthalen-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-(3-carbamimidoylphenoxy)-N-naphthalen-2-ylpyrrolidine-2-carboxamide
PubChem CID22084744
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name4-(3-carbamimidoylphenoxy)-N-naphthalen-2-ylpyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(OC2CNC(C(=O)Nc3ccc4ccccc4c3)C2)c1
InChIInChI=1S/C22H22N4O2/c23-21(24)16-6-3-7-18(11-16)28-19-12-20(25-13-19)22(27)26-17-9-8-14-4-1-2-5-15(14)10-17/h1-11,19-20,25H,12-13H2,(H3,23,24)(H,26,27)
InChIKeyZGLZYERIJLSAQY-UHFFFAOYSA-N
XLogP2.87
TPSA100.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.87
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

4-(3-carbamimidoylphenoxy)-N-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 22084742
(2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;3-[(3R,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]oxybenzenecarboximidamide
CID 158151903
(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)-1-ethylpyrrolidine-2-carboxamide
CID 59897334
(2S)-N-(4-carbamimidoylphenyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide;dihydrochloride
CID 67667720
N-(4-carbamimidoylphenyl)naphthalene-2-carboxamide
CID 151305092
4-phenoxypyrrolidine-2-carboxamide
CID 175784716
N-(4-carbamoylphenyl)-4-methoxypyrrolidine-2-carboxamide
CID 61214741
(2S,4R)-1-(benzenesulfonyl)-4-(3-carbamimidoylphenoxy)pyrrolidine-2-carboxylic acid
CID 10157151
2-amino-N-naphthalen-2-ylcyclopropane-1-carboxamide
CID 55035485
6-carbamimidoyl-N-(3-propan-2-yloxyphenyl)naphthalene-2-carboxamide
CID 11473486
4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylic acid
CID 22084737
4-methoxy-N-phenylpyrrolidine-2-carboxamide
CID 61213145

Frequently Asked Questions

What is the IUPAC name of 4-(3-carbamimidoylphenoxy)-N-naphthalen-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of 4-(3-carbamimidoylphenoxy)-N-naphthalen-2-ylpyrrolidine-2-carboxamide (CID 22084744) is 4-(3-carbamimidoylphenoxy)-N-naphthalen-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for 4-(3-carbamimidoylphenoxy)-N-naphthalen-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for 4-(3-carbamimidoylphenoxy)-N-naphthalen-2-ylpyrrolidine-2-carboxamide is [H]/N=C(\N)c1cccc(OC2CNC(C(=O)Nc3ccc4ccccc4c3)C2)c1.
What is the InChIKey of 4-(3-carbamimidoylphenoxy)-N-naphthalen-2-ylpyrrolidine-2-carboxamide?
The InChIKey is ZGLZYERIJLSAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c23-21(24)16-6-3-7-18(11-16)28-19-12-20(25-13-19)22(27)26-17-9-8-14-4-1-2-5-15(14)10-17/h1-11,19-20,25H,12-13H2,(H3,23,24)(H,26,27).
What are the key properties of 4-(3-carbamimidoylphenoxy)-N-naphthalen-2-ylpyrrolidine-2-carboxamide?
4-(3-carbamimidoylphenoxy)-N-naphthalen-2-ylpyrrolidine-2-carboxamide has a molecular weight of 374.44 g/mol, XLogP of 2.87, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carbamimidoylphenoxy)-N-naphthalen-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 22084744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).