4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide;2-carbamimidoyl-1,1-dimethylguanidine

C21H38N8O4S — CID 176531935

IUPAC4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide;2-carbamimidoyl-1,1-dimethylguanidine
SMILESCCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC.[H]/N=C(\N)N=C(N)N(C)C
InChIInChI=1S/C17H27N3O4S.C4H11N5/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3;1-9(2)4(7)8-3(5)6/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21);1-2H3,(H5,5,6,7,8)
InChIKeyWHHPEVAMXPYXTP-UHFFFAOYSA-N
MW498.65 g/mol
LogP0.04
Rot. Bonds7

About 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide;2-carbamimidoyl-1,1-dimethylguanidine

4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide;2-carbamimidoyl-1,1-dimethylguanidine (PubChem CID 176531935) has the molecular formula C21H38N8O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide;2-carbamimidoyl-1,1-dimethylguanidine.

Molecular Properties

Compound Name4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide;2-carbamimidoyl-1,1-dimethylguanidine
PubChem CID176531935
Molecular FormulaC21H38N8O4S
Molecular Weight498.65 g/mol
Exact Mass498.27
IUPAC Name4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide;2-carbamimidoyl-1,1-dimethylguanidine
SMILESCCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC.[H]/N=C(\N)N=C(N)N(C)C
InChIInChI=1S/C17H27N3O4S.C4H11N5/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3;1-9(2)4(7)8-3(5)6/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21);1-2H3,(H5,5,6,7,8)
InChIKeyWHHPEVAMXPYXTP-UHFFFAOYSA-N
XLogP0.04
TPSA193.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 50.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide;hydrochloride
CID 77108201
4-(ethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 134543671
4-amino-N-[(2-ethylpyrrolidin-1-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 158713360
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-ethylsulfonyl-2-methoxy-4-nitrobenzamide
CID 92951004
4-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 165341550
4-amino-N-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 135213471
4-amino-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide;4-amino-5-ethylsulfonyl-2-methoxybenzoic acid;(2S)-1,2-diethylpyrrolidine;ethyl acetate;4-methylmorpholine
CID 164980725
5-amino-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxybenzamide
CID 827298
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide;hydron;chloride
CID 45108246
4-(benzylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 134608038
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(methanesulfonamido)-2,4-dimethoxybenzamide
CID 12848761
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[ethylsulfonyl(methyl)amino]-2-methoxybenzamide
CID 12848777

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide;2-carbamimidoyl-1,1-dimethylguanidine?
The IUPAC name of 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide;2-carbamimidoyl-1,1-dimethylguanidine (CID 176531935) is 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide;2-carbamimidoyl-1,1-dimethylguanidine.
What is the SMILES notation for 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide;2-carbamimidoyl-1,1-dimethylguanidine?
The canonical SMILES for 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide;2-carbamimidoyl-1,1-dimethylguanidine is CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC.[H]/N=C(\N)N=C(N)N(C)C.
What is the InChIKey of 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide;2-carbamimidoyl-1,1-dimethylguanidine?
The InChIKey is WHHPEVAMXPYXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S.C4H11N5/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3;1-9(2)4(7)8-3(5)6/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21);1-2H3,(H5,5,6,7,8).
What are the key properties of 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide;2-carbamimidoyl-1,1-dimethylguanidine?
4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide;2-carbamimidoyl-1,1-dimethylguanidine has a molecular weight of 498.65 g/mol, XLogP of 0.04, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide;2-carbamimidoyl-1,1-dimethylguanidine is sourced from PubChem (CID 176531935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).