2-carbamimidoyl-1,1-dimethylguanidine;2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid

C31H47N7O4 — CID 176540437

IUPAC2-carbamimidoyl-1,1-dimethylguanidine;2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid
SMILESCCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O.[H]/N=C(N)/N=C(\N)N(C)C
InChIInChI=1S/C27H36N2O4.C4H11N5/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29;1-9(2)4(7)8-3(5)6/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32);1-2H3,(H5,5,6,7,8)/t23-;/m0./s1
InChIKeyHPWIKAVXRHCHPE-BQAIUKQQSA-N
MW581.76 g/mol
LogP3.98
Rot. Bonds10

About 2-carbamimidoyl-1,1-dimethylguanidine;2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid

2-carbamimidoyl-1,1-dimethylguanidine;2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid (PubChem CID 176540437) has the molecular formula C31H47N7O4 and a molecular weight of 581.76 g/mol. Its IUPAC name is 2-carbamimidoyl-1,1-dimethylguanidine;2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-carbamimidoyl-1,1-dimethylguanidine;2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid
PubChem CID176540437
Molecular FormulaC31H47N7O4
Molecular Weight581.76 g/mol
Exact Mass581.37
IUPAC Name2-carbamimidoyl-1,1-dimethylguanidine;2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid
SMILESCCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O.[H]/N=C(N)/N=C(\N)N(C)C
InChIInChI=1S/C27H36N2O4.C4H11N5/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29;1-9(2)4(7)8-3(5)6/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32);1-2H3,(H5,5,6,7,8)/t23-;/m0./s1
InChIKeyHPWIKAVXRHCHPE-BQAIUKQQSA-N
XLogP3.98
TPSA170.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.76
LogP ≤ 53.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

2-ethoxy-4-[3-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-3-oxopropyl]benzoic acid
CID 143560523
2-ethoxy-4-[2-oxo-2-[[1-(2-piperidin-1-ylphenyl)-2-propan-2-yloxyethyl]amino]ethyl]benzoic acid
CID 70438771
2-ethoxy-4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)but-3-ynylamino]ethyl]benzoic acid
CID 21261795
4-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-2-ethoxybenzoic acid
CID 10648847
ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]butylamino]-2-oxoethyl]-2-ethoxybenzoate
CID 21261792
[3-(nitrooxymethyl)phenyl]methyl 2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoate
CID 118726958
ethyl 2-ethoxy-4-[2-[[3-ethoxy-1-(2-piperidin-1-ylphenyl)propyl]amino]-2-oxoethyl]benzoate
CID 152593308
ethyl 4-[2-[[2-cyclobutyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-2-ethoxybenzoate
CID 10529183
ethyl 2-ethoxy-4-[2-oxo-2-[[2-(oxolan-2-yl)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]benzoate
CID 21261858
ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoate
CID 10549439
2-[3-ethoxy-4-(hydroxymethyl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide
CID 54477020
2-(3-ethoxy-4-ethylphenyl)-N-[2-(oxolan-2-yl)-1-(2-piperidin-1-ylphenyl)ethyl]acetamide
CID 19025005

Frequently Asked Questions

What is the IUPAC name of 2-carbamimidoyl-1,1-dimethylguanidine;2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-carbamimidoyl-1,1-dimethylguanidine;2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid (CID 176540437) is 2-carbamimidoyl-1,1-dimethylguanidine;2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-carbamimidoyl-1,1-dimethylguanidine;2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-carbamimidoyl-1,1-dimethylguanidine;2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid is CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O.[H]/N=C(N)/N=C(\N)N(C)C.
What is the InChIKey of 2-carbamimidoyl-1,1-dimethylguanidine;2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid?
The InChIKey is HPWIKAVXRHCHPE-BQAIUKQQSA-N. The full InChI is InChI=1S/C27H36N2O4.C4H11N5/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29;1-9(2)4(7)8-3(5)6/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32);1-2H3,(H5,5,6,7,8)/t23-;/m0./s1.
What are the key properties of 2-carbamimidoyl-1,1-dimethylguanidine;2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid?
2-carbamimidoyl-1,1-dimethylguanidine;2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 581.76 g/mol, XLogP of 3.98, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamimidoyl-1,1-dimethylguanidine;2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 176540437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).