(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)-1-ethylpyrrolidine-2-carboxamide

C20H23ClN4O2 — CID 59897334

IUPAC(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)-1-ethylpyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(O[C@@H]2C[C@@H](C(=O)Nc3ccc(Cl)cc3)N(CC)C2)c1
InChIInChI=1S/C20H23ClN4O2/c1-2-25-12-17(27-16-5-3-4-13(10-16)19(22)23)11-18(25)20(26)24-15-8-6-14(21)7-9-15/h3-10,17-18H,2,11-12H2,1H3,(H3,22,23)(H,24,26)/t17-,18+/m1/s1
InChIKeyRFSAOXLNCUCZKF-MSOLQXFVSA-N
MW386.88 g/mol
LogP3.10
Rot. Bonds6

About (2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)-1-ethylpyrrolidine-2-carboxamide

(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)-1-ethylpyrrolidine-2-carboxamide (PubChem CID 59897334) has the molecular formula C20H23ClN4O2 and a molecular weight of 386.88 g/mol. Its IUPAC name is (2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)-1-ethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)-1-ethylpyrrolidine-2-carboxamide
PubChem CID59897334
Molecular FormulaC20H23ClN4O2
Molecular Weight386.88 g/mol
Exact Mass386.15
IUPAC Name(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)-1-ethylpyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(O[C@@H]2C[C@@H](C(=O)Nc3ccc(Cl)cc3)N(CC)C2)c1
InChIInChI=1S/C20H23ClN4O2/c1-2-25-12-17(27-16-5-3-4-13(10-16)19(22)23)11-18(25)20(26)24-15-8-6-14(21)7-9-15/h3-10,17-18H,2,11-12H2,1H3,(H3,22,23)(H,24,26)/t17-,18+/m1/s1
InChIKeyRFSAOXLNCUCZKF-MSOLQXFVSA-N
XLogP3.10
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.10
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

4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylic acid
CID 22084737
prop-2-enyl (2S,4R)-4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylate
CID 59897327
(2S,4R)-N,1-dibenzyl-4-(3-carbamimidoylphenoxy)-N-methylpyrrolidine-2-carboxamide
CID 10203777
(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(4-carbamimidoylphenyl)methyl]-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 10301391
(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)-1-(benzenesulfonyl)-4-(3-carbamimidoylphenoxy)pyrrolidine-2-carboxylic acid
CID 10157151
(2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 10162374
4-(3-carbamimidoylphenoxy)-N-naphthalen-2-ylpyrrolidine-2-carboxamide
CID 22084744
3-[(3R,5S)-1-(benzenesulfonyl)-5-(1-hydroxyethenyl)pyrrolidin-3-yl]oxybenzenecarboximidamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-1-methylsulfonylpyrrolidine-2-carboxylic acid
CID 157140556
1-(4-carbamimidoylphenyl)-3-(4-chlorophenyl)urea
CID 2014
1-[4-[3-(3-carbamimidoylphenoxy)propoxy]phenyl]-3-phenylurea
CID 100961082
2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide
CID 10223170

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)-1-ethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)-1-ethylpyrrolidine-2-carboxamide (CID 59897334) is (2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)-1-ethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)-1-ethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)-1-ethylpyrrolidine-2-carboxamide is [H]/N=C(\N)c1cccc(O[C@@H]2C[C@@H](C(=O)Nc3ccc(Cl)cc3)N(CC)C2)c1.
What is the InChIKey of (2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)-1-ethylpyrrolidine-2-carboxamide?
The InChIKey is RFSAOXLNCUCZKF-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H23ClN4O2/c1-2-25-12-17(27-16-5-3-4-13(10-16)19(22)23)11-18(25)20(26)24-15-8-6-14(21)7-9-15/h3-10,17-18H,2,11-12H2,1H3,(H3,22,23)(H,24,26)/t17-,18+/m1/s1.
What are the key properties of (2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)-1-ethylpyrrolidine-2-carboxamide?
(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)-1-ethylpyrrolidine-2-carboxamide has a molecular weight of 386.88 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)-1-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59897334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).