ethyl 2-[[4-(dimethylamino)-3-(2-morpholin-4-ium-4-ylethylcarbamoyl)phenyl]carbamoylamino]acetate

C20H32N5O5+ — CID 7307085

IUPACethyl 2-[[4-(dimethylamino)-3-(2-morpholin-4-ium-4-ylethylcarbamoyl)phenyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1ccc(N(C)C)c(C(=O)NCC[NH+]2CCOCC2)c1
InChIInChI=1S/C20H31N5O5/c1-4-30-18(26)14-22-20(28)23-15-5-6-17(24(2)3)16(13-15)19(27)21-7-8-25-9-11-29-12-10-25/h5-6,13H,4,7-12,14H2,1-3H3,(H,21,27)(H2,22,23,28)/p+1
InChIKeyUDADMAVYLRMKEZ-UHFFFAOYSA-O
MW422.51 g/mol
LogP-0.92
Rot. Bonds9

About ethyl 2-[[4-(dimethylamino)-3-(2-morpholin-4-ium-4-ylethylcarbamoyl)phenyl]carbamoylamino]acetate

ethyl 2-[[4-(dimethylamino)-3-(2-morpholin-4-ium-4-ylethylcarbamoyl)phenyl]carbamoylamino]acetate (PubChem CID 7307085) has the molecular formula C20H32N5O5+ and a molecular weight of 422.51 g/mol. Its IUPAC name is ethyl 2-[[4-(dimethylamino)-3-(2-morpholin-4-ium-4-ylethylcarbamoyl)phenyl]carbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(dimethylamino)-3-(2-morpholin-4-ium-4-ylethylcarbamoyl)phenyl]carbamoylamino]acetate
PubChem CID7307085
Molecular FormulaC20H32N5O5+
Molecular Weight422.51 g/mol
Exact Mass422.24
IUPAC Nameethyl 2-[[4-(dimethylamino)-3-(2-morpholin-4-ium-4-ylethylcarbamoyl)phenyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1ccc(N(C)C)c(C(=O)NCC[NH+]2CCOCC2)c1
InChIInChI=1S/C20H31N5O5/c1-4-30-18(26)14-22-20(28)23-15-5-6-17(24(2)3)16(13-15)19(27)21-7-8-25-9-11-29-12-10-25/h5-6,13H,4,7-12,14H2,1-3H3,(H,21,27)(H2,22,23,28)/p+1
InChIKeyUDADMAVYLRMKEZ-UHFFFAOYSA-O
XLogP-0.92
TPSA113.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[3-(benzylcarbamoyl)-4-(dimethylamino)phenyl]carbamoylamino]acetate
CID 5240482
ethyl 2-[[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]carbamoylamino]acetate
CID 5152715
ethyl 4-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)anilino]-4-oxobutanoate
CID 42747552
5-(butylcarbamoylamino)-2-(dimethylamino)-N-(2-methoxyethyl)benzamide
CID 3667525
4-acetamido-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 4753621
5-[(4-bromophenyl)carbamoylamino]-2-(dimethylamino)-N-(2-morpholin-4-ylethyl)benzamide
CID 42747855
5-[(3,5-dimethoxyphenyl)carbamoylamino]-2-(dimethylamino)-N-(2-morpholin-4-ylethyl)benzamide
CID 4265313
ethyl 2-[(3-fluoro-4-methylphenyl)carbamoylamino]acetate
CID 43385057
ethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]acetate
CID 60706555
2-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide chloride
CID 43834667
5-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(diethylamino)ethyl]-2-(dimethylamino)benzamide
CID 3391950
5-[(3,4-dichlorophenyl)carbamoylamino]-2-(dimethylamino)-N-(3-methoxypropyl)benzamide
CID 4002462

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(dimethylamino)-3-(2-morpholin-4-ium-4-ylethylcarbamoyl)phenyl]carbamoylamino]acetate?
The IUPAC name of ethyl 2-[[4-(dimethylamino)-3-(2-morpholin-4-ium-4-ylethylcarbamoyl)phenyl]carbamoylamino]acetate (CID 7307085) is ethyl 2-[[4-(dimethylamino)-3-(2-morpholin-4-ium-4-ylethylcarbamoyl)phenyl]carbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[4-(dimethylamino)-3-(2-morpholin-4-ium-4-ylethylcarbamoyl)phenyl]carbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[4-(dimethylamino)-3-(2-morpholin-4-ium-4-ylethylcarbamoyl)phenyl]carbamoylamino]acetate is CCOC(=O)CNC(=O)Nc1ccc(N(C)C)c(C(=O)NCC[NH+]2CCOCC2)c1.
What is the InChIKey of ethyl 2-[[4-(dimethylamino)-3-(2-morpholin-4-ium-4-ylethylcarbamoyl)phenyl]carbamoylamino]acetate?
The InChIKey is UDADMAVYLRMKEZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H31N5O5/c1-4-30-18(26)14-22-20(28)23-15-5-6-17(24(2)3)16(13-15)19(27)21-7-8-25-9-11-29-12-10-25/h5-6,13H,4,7-12,14H2,1-3H3,(H,21,27)(H2,22,23,28)/p+1.
What are the key properties of ethyl 2-[[4-(dimethylamino)-3-(2-morpholin-4-ium-4-ylethylcarbamoyl)phenyl]carbamoylamino]acetate?
ethyl 2-[[4-(dimethylamino)-3-(2-morpholin-4-ium-4-ylethylcarbamoyl)phenyl]carbamoylamino]acetate has a molecular weight of 422.51 g/mol, XLogP of -0.92, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(dimethylamino)-3-(2-morpholin-4-ium-4-ylethylcarbamoyl)phenyl]carbamoylamino]acetate is sourced from PubChem (CID 7307085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).