[6-[[4-(N'-pentylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl] butanoate

C26H33N3O4 — CID 67652656

IUPAC[6-[[4-(N'-pentylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl] butanoate
SMILESCCCCC/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(OC(=O)CCC)O3)cc1
InChIInChI=1S/C26H33N3O4/c1-3-5-6-16-28-25(27)18-8-10-19(11-9-18)26(31)29-21-13-14-22-20(17-21)12-15-24(32-22)33-23(30)7-4-2/h8-11,13-14,17,24H,3-7,12,15-16H2,1-2H3,(H2,27,28)(H,29,31)
InChIKeyDVMDWACPFDRIIV-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.83
Rot. Bonds10

About [6-[[4-(N'-pentylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl] butanoate

[6-[[4-(N'-pentylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl] butanoate (PubChem CID 67652656) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is [6-[[4-(N'-pentylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl] butanoate.

Molecular Properties

Compound Name[6-[[4-(N'-pentylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl] butanoate
PubChem CID67652656
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name[6-[[4-(N'-pentylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl] butanoate
SMILESCCCCC/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(OC(=O)CCC)O3)cc1
InChIInChI=1S/C26H33N3O4/c1-3-5-6-16-28-25(27)18-8-10-19(11-9-18)26(31)29-21-13-14-22-20(17-21)12-15-24(32-22)33-23(30)7-4-2/h8-11,13-14,17,24H,3-7,12,15-16H2,1-2H3,(H2,27,28)(H,29,31)
InChIKeyDVMDWACPFDRIIV-UHFFFAOYSA-N
XLogP4.83
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[6-[[4-(N'-butylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 18427909
ethyl 2-[6-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 19361857
2-[7-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 10786753
ethyl 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 10619829
2-[6-[[4-[(butylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride
CID 142628889
ethyl 2-[6-[[4-[(ethoxycarbonylhydrazinylidene)methyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 54231961
ethyl 2-[6-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 18427889
2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride
CID 139720720
N-(2,3-dihydro-1-benzofuran-5-yl)-4-ethoxybenzamide
CID 38558658
4-carbamimidoyl-N-[2-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]benzamide;methane
CID 162300363
ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)acetate
CID 11391771
butyl 4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoate
CID 46586124

Frequently Asked Questions

What is the IUPAC name of [6-[[4-(N'-pentylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl] butanoate?
The IUPAC name of [6-[[4-(N'-pentylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl] butanoate (CID 67652656) is [6-[[4-(N'-pentylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl] butanoate.
What is the SMILES notation for [6-[[4-(N'-pentylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl] butanoate?
The canonical SMILES for [6-[[4-(N'-pentylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl] butanoate is CCCCC/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(OC(=O)CCC)O3)cc1.
What is the InChIKey of [6-[[4-(N'-pentylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl] butanoate?
The InChIKey is DVMDWACPFDRIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-3-5-6-16-28-25(27)18-8-10-19(11-9-18)26(31)29-21-13-14-22-20(17-21)12-15-24(32-22)33-23(30)7-4-2/h8-11,13-14,17,24H,3-7,12,15-16H2,1-2H3,(H2,27,28)(H,29,31).
What are the key properties of [6-[[4-(N'-pentylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl] butanoate?
[6-[[4-(N'-pentylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl] butanoate has a molecular weight of 451.57 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-(N'-pentylcarbamimidoyl)benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl] butanoate is sourced from PubChem (CID 67652656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).