(2S)-N-(4-carbamimidoylphenyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide;dihydrochloride

C19H24Cl2N4O2 — CID 67667720

IUPAC(2S)-N-(4-carbamimidoylphenyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(N(C)C(=O)[C@@H]2CC(Oc3ccccc3)CN2)cc1
InChIInChI=1S/C19H22N4O2.2ClH/c1-23(14-9-7-13(8-10-14)18(20)21)19(24)17-11-16(12-22-17)25-15-5-3-2-4-6-15;;/h2-10,16-17,22H,11-12H2,1H3,(H3,20,21);2*1H/t16?,17-;;/m0../s1
InChIKeySMNZWSGWSDVARC-FPUAHFBQSA-N
MW411.33 g/mol
LogP2.59
Rot. Bonds5

About (2S)-N-(4-carbamimidoylphenyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide;dihydrochloride

(2S)-N-(4-carbamimidoylphenyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 67667720) has the molecular formula C19H24Cl2N4O2 and a molecular weight of 411.33 g/mol. Its IUPAC name is (2S)-N-(4-carbamimidoylphenyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-N-(4-carbamimidoylphenyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide;dihydrochloride
PubChem CID67667720
Molecular FormulaC19H24Cl2N4O2
Molecular Weight411.33 g/mol
Exact Mass410.13
IUPAC Name(2S)-N-(4-carbamimidoylphenyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(N(C)C(=O)[C@@H]2CC(Oc3ccccc3)CN2)cc1
InChIInChI=1S/C19H22N4O2.2ClH/c1-23(14-9-7-13(8-10-14)18(20)21)19(24)17-11-16(12-22-17)25-15-5-3-2-4-6-15;;/h2-10,16-17,22H,11-12H2,1H3,(H3,20,21);2*1H/t16?,17-;;/m0../s1
InChIKeySMNZWSGWSDVARC-FPUAHFBQSA-N
XLogP2.59
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 52.59
H-Bond Donors ≤ 53
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

phenyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-carbamimidoylanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate
CID 70694673
2-(3-Carbamimidoyl-phenoxy)-N-[4-(pyrrolidine-1-carbonyl)-phenyl]-acetamide
CID 9951054
N-(3-Methylphenyl)-2-(morpholine-4-carbonyl)-4-phenoxypyrrolidine-1-carboxamide
CID 110196837
N1-(2-(4-(dimethylamino)phenyl)-2-(pyrrolidin-1-yl)ethyl)-N2-(2-ethoxyphenyl)oxalamide
CID 43996673
(1S,11S)-N-benzyl-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide
CID 75528953
(1S,11S)-N-benzyl-9-methyl-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide
CID 75528967
(1S,11S)-N-benzyl-9-(2-methoxyethyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-triene-12-carboxamide
CID 75528973
(1S,11S)-12-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75528976
(2R,4S)-2-N-methyl-1-N-(3-methylphenyl)-4-phenoxypyrrolidine-1,2-dicarboxamide
CID 110196893
(2R,4S)-2-N-methyl-4-phenoxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 110196900
N2-(2-Methoxyethyl)-4-phenoxy-N1-phenylpyrrolidine-1,2-dicarboxamide
CID 110196940
N-(3,4-Dimethylphenyl)-2-(morpholine-4-carbonyl)-4-phenoxypyrrolidine-1-carboxamide
CID 110198208

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-carbamimidoylphenyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide;dihydrochloride?
The IUPAC name of (2S)-N-(4-carbamimidoylphenyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide;dihydrochloride (CID 67667720) is (2S)-N-(4-carbamimidoylphenyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S)-N-(4-carbamimidoylphenyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S)-N-(4-carbamimidoylphenyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(N(C)C(=O)[C@@H]2CC(Oc3ccccc3)CN2)cc1.
What is the InChIKey of (2S)-N-(4-carbamimidoylphenyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide;dihydrochloride?
The InChIKey is SMNZWSGWSDVARC-FPUAHFBQSA-N. The full InChI is InChI=1S/C19H22N4O2.2ClH/c1-23(14-9-7-13(8-10-14)18(20)21)19(24)17-11-16(12-22-17)25-15-5-3-2-4-6-15;;/h2-10,16-17,22H,11-12H2,1H3,(H3,20,21);2*1H/t16?,17-;;/m0../s1.
What are the key properties of (2S)-N-(4-carbamimidoylphenyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide;dihydrochloride?
(2S)-N-(4-carbamimidoylphenyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 411.33 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-carbamimidoylphenyl)-N-methyl-4-phenoxypyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 67667720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).