tert-butyl N-[N'-[3-(1-methylpiperidin-4-yl)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C20H38N4O4 — CID 46221770

IUPACtert-butyl N-[N'-[3-(1-methylpiperidin-4-yl)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCN1CCC(CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H38N4O4/c1-19(2,3)27-17(25)22-16(23-18(26)28-20(4,5)6)21-12-8-9-15-10-13-24(7)14-11-15/h15H,8-14H2,1-7H3,(H2,21,22,23,25,26)
InChIKeyFKOIAVLCKTXPCB-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.51
Rot. Bonds4

About tert-butyl N-[N'-[3-(1-methylpiperidin-4-yl)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[3-(1-methylpiperidin-4-yl)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 46221770) has the molecular formula C20H38N4O4 and a molecular weight of 398.55 g/mol. Its IUPAC name is tert-butyl N-[N'-[3-(1-methylpiperidin-4-yl)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[3-(1-methylpiperidin-4-yl)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID46221770
Molecular FormulaC20H38N4O4
Molecular Weight398.55 g/mol
Exact Mass398.29
IUPAC Nametert-butyl N-[N'-[3-(1-methylpiperidin-4-yl)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCN1CCC(CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H38N4O4/c1-19(2,3)27-17(25)22-16(23-18(26)28-20(4,5)6)21-12-8-9-15-10-13-24(7)14-11-15/h15H,8-14H2,1-7H3,(H2,21,22,23,25,26)
InChIKeyFKOIAVLCKTXPCB-UHFFFAOYSA-N
XLogP3.51
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[3-(1-methylpiperidin-4-yl)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[3-(1-methylpiperidin-4-yl)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 46221770) is tert-butyl N-[N'-[3-(1-methylpiperidin-4-yl)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[3-(1-methylpiperidin-4-yl)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[3-(1-methylpiperidin-4-yl)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CN1CCC(CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[N'-[3-(1-methylpiperidin-4-yl)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is FKOIAVLCKTXPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O4/c1-19(2,3)27-17(25)22-16(23-18(26)28-20(4,5)6)21-12-8-9-15-10-13-24(7)14-11-15/h15H,8-14H2,1-7H3,(H2,21,22,23,25,26).
What are the key properties of tert-butyl N-[N'-[3-(1-methylpiperidin-4-yl)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[3-(1-methylpiperidin-4-yl)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 398.55 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[3-(1-methylpiperidin-4-yl)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 46221770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).