ethyl 2-[6-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate

C23H27N3O4 — CID 18427889

IUPACethyl 2-[6-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)OCC)O3)cc1)N(C)C
InChIInChI=1S/C23H27N3O4/c1-4-29-21(27)14-19-11-9-17-13-18(10-12-20(17)30-19)25-23(28)16-7-5-15(6-8-16)22(24)26(2)3/h5-8,10,12-13,19,24H,4,9,11,14H2,1-3H3,(H,25,28)/b24-22-
InChIKeyIZJNAIBTXFWSBI-GYHWCHFESA-N
MW409.49 g/mol
LogP3.47
Rot. Bonds6

About ethyl 2-[6-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate

ethyl 2-[6-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate (PubChem CID 18427889) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is ethyl 2-[6-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
PubChem CID18427889
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Nameethyl 2-[6-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)OCC)O3)cc1)N(C)C
InChIInChI=1S/C23H27N3O4/c1-4-29-21(27)14-19-11-9-17-13-18(10-12-20(17)30-19)25-23(28)16-7-5-15(6-8-16)22(24)26(2)3/h5-8,10,12-13,19,24H,4,9,11,14H2,1-3H3,(H,25,28)/b24-22-
InChIKeyIZJNAIBTXFWSBI-GYHWCHFESA-N
XLogP3.47
TPSA91.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.47
H-Bond Donors ≤ 52
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

ethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 10619829
ethyl 2-[6-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 19361857
ethyl 2-[6-[[4-(N'-butylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 18427909
ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)acetate
CID 11391771
ethyl 2-[6-[[4-[(ethoxycarbonylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 54231961
ethane;ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)acetate;propane
CID 142101154
2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride
CID 139720720
ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 10854265
2-[6-[(4-carbamimidoyl-2-chlorobenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid
CID 18427832
4-carbamimidoyl-N-(2-ethyl-3,4-dihydro-2H-chromen-6-yl)-2-fluorobenzamide;hydrochloride
CID 161285547
2-[6-[[4-[(butylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride
CID 142628889
4-carbamimidoyl-N-[2-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]benzamide;methane
CID 162300363

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate?
The IUPAC name of ethyl 2-[6-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate (CID 18427889) is ethyl 2-[6-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate is [H]/N=C(/c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)OCC)O3)cc1)N(C)C.
What is the InChIKey of ethyl 2-[6-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate?
The InChIKey is IZJNAIBTXFWSBI-GYHWCHFESA-N. The full InChI is InChI=1S/C23H27N3O4/c1-4-29-21(27)14-19-11-9-17-13-18(10-12-20(17)30-19)25-23(28)16-7-5-15(6-8-16)22(24)26(2)3/h5-8,10,12-13,19,24H,4,9,11,14H2,1-3H3,(H,25,28)/b24-22-.
What are the key properties of ethyl 2-[6-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate?
ethyl 2-[6-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate has a molecular weight of 409.49 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate is sourced from PubChem (CID 18427889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).