tert-butyl N-[3-(3-carbamimidoylphenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate

C21H32N4O3 — CID 4713404

IUPACtert-butyl N-[3-(3-carbamimidoylphenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate
SMILES[H]/N=C(\N)c1cccc(CC(NC(=O)OC(C)(C)C)C(=O)N2CCC(C)CC2)c1
InChIInChI=1S/C21H32N4O3/c1-14-8-10-25(11-9-14)19(26)17(24-20(27)28-21(2,3)4)13-15-6-5-7-16(12-15)18(22)23/h5-7,12,14,17H,8-11,13H2,1-4H3,(H3,22,23)(H,24,27)
InChIKeyYFSVEQAACJQEOL-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.66
Rot. Bonds5

About tert-butyl N-[3-(3-carbamimidoylphenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-(3-carbamimidoylphenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 4713404) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl N-[3-(3-carbamimidoylphenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-carbamimidoylphenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate
PubChem CID4713404
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Nametert-butyl N-[3-(3-carbamimidoylphenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate
SMILES[H]/N=C(\N)c1cccc(CC(NC(=O)OC(C)(C)C)C(=O)N2CCC(C)CC2)c1
InChIInChI=1S/C21H32N4O3/c1-14-8-10-25(11-9-14)19(26)17(24-20(27)28-21(2,3)4)13-15-6-5-7-16(12-15)18(22)23/h5-7,12,14,17H,8-11,13H2,1-4H3,(H3,22,23)(H,24,27)
InChIKeyYFSVEQAACJQEOL-UHFFFAOYSA-N
XLogP2.66
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-carbamimidoylphenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-carbamimidoylphenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate (CID 4713404) is tert-butyl N-[3-(3-carbamimidoylphenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-carbamimidoylphenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-carbamimidoylphenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate is [H]/N=C(\N)c1cccc(CC(NC(=O)OC(C)(C)C)C(=O)N2CCC(C)CC2)c1.
What is the InChIKey of tert-butyl N-[3-(3-carbamimidoylphenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is YFSVEQAACJQEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-14-8-10-25(11-9-14)19(26)17(24-20(27)28-21(2,3)4)13-15-6-5-7-16(12-15)18(22)23/h5-7,12,14,17H,8-11,13H2,1-4H3,(H3,22,23)(H,24,27).
What are the key properties of tert-butyl N-[3-(3-carbamimidoylphenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[3-(3-carbamimidoylphenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 388.51 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-carbamimidoylphenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 4713404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).