tert-butyl 4-[[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]carbamoyl]-3-methylpiperazine-1-carboxylate

C22H32N4O5 — CID 166179370

IUPACtert-butyl 4-[[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]carbamoyl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1C(=O)NCC(=O)NC1CCOc2ccccc21
InChIInChI=1S/C22H32N4O5/c1-15-14-25(21(29)31-22(2,3)4)10-11-26(15)20(28)23-13-19(27)24-17-9-12-30-18-8-6-5-7-16(17)18/h5-8,15,17H,9-14H2,1-4H3,(H,23,28)(H,24,27)
InChIKeyFZKNUXRMFNNEPG-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.28
Rot. Bonds3

About tert-butyl 4-[[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]carbamoyl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]carbamoyl]-3-methylpiperazine-1-carboxylate (PubChem CID 166179370) has the molecular formula C22H32N4O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is tert-butyl 4-[[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]carbamoyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]carbamoyl]-3-methylpiperazine-1-carboxylate
PubChem CID166179370
Molecular FormulaC22H32N4O5
Molecular Weight432.52 g/mol
Exact Mass432.24
IUPAC Nametert-butyl 4-[[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]carbamoyl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1C(=O)NCC(=O)NC1CCOc2ccccc21
InChIInChI=1S/C22H32N4O5/c1-15-14-25(21(29)31-22(2,3)4)10-11-26(15)20(28)23-13-19(27)24-17-9-12-30-18-8-6-5-7-16(17)18/h5-8,15,17H,9-14H2,1-4H3,(H,23,28)(H,24,27)
InChIKeyFZKNUXRMFNNEPG-UHFFFAOYSA-N
XLogP2.28
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]carbamoyl]-3-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-4-[2-(3,4-dihydro-2H-chromen-4-yl)acetyl]-3-methylpiperazine-1-carboxylate
CID 75435243
tert-butyl 4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]piperidine-1-carboxylate
CID 9193212
tert-butyl (2R,3R,4R)-3-[[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl]amino]-2,4-dimethylpiperidine-1-carboxylate
CID 124881493
tert-butyl (2S,3R,4R)-3-[[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl]amino]-2,4-dimethylpiperidine-1-carboxylate
CID 124881497
tert-butyl 4-[(1S)-1-amino-2-[[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 142442542
tert-butyl 3-[[N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109467006
tert-butyl (3R)-4-[(2-iodophenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 165429765
tert-butyl (3S)-4-[(2-iodophenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 165429766
1-tert-butyl-N-(3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 108757191
tert-butyl 4-[5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate
CID 170948195
1-tert-butyl-3-(3,4-dihydro-2H-chromen-4-yl)urea
CID 110750051
tert-butyl (3S)-3-methyl-4-[(2-piperidin-1-ylphenyl)carbamoyl]piperazine-1-carboxylate
CID 75439066

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]carbamoyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]carbamoyl]-3-methylpiperazine-1-carboxylate (CID 166179370) is tert-butyl 4-[[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]carbamoyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]carbamoyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]carbamoyl]-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)NCC(=O)NC1CCOc2ccccc21.
What is the InChIKey of tert-butyl 4-[[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]carbamoyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is FZKNUXRMFNNEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O5/c1-15-14-25(21(29)31-22(2,3)4)10-11-26(15)20(28)23-13-19(27)24-17-9-12-30-18-8-6-5-7-16(17)18/h5-8,15,17H,9-14H2,1-4H3,(H,23,28)(H,24,27).
What are the key properties of tert-butyl 4-[[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]carbamoyl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]carbamoyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]carbamoyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 166179370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).