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

C25H46N4O6 — CID 59140968

IUPACtert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(1-methylpiperidin-4-yl)propyl]carbamate
SMILESCN1CCC(CCCN(C(=O)OC(C)(C)C)/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H46N4O6/c1-23(2,3)33-20(30)26-19(27-21(31)34-24(4,5)6)29(22(32)35-25(7,8)9)15-11-12-18-13-16-28(10)17-14-18/h18H,11-17H2,1-10H3,(H,26,27,30,31)
InChIKeyHCLKADIFHVYKOQ-UHFFFAOYSA-N
MW498.67 g/mol
LogP5.16
Rot. Bonds4

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

tert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(1-methylpiperidin-4-yl)propyl]carbamate (PubChem CID 59140968) has the molecular formula C25H46N4O6 and a molecular weight of 498.67 g/mol. Its IUPAC name is tert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(1-methylpiperidin-4-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(1-methylpiperidin-4-yl)propyl]carbamate
PubChem CID59140968
Molecular FormulaC25H46N4O6
Molecular Weight498.67 g/mol
Exact Mass498.34
IUPAC Nametert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(1-methylpiperidin-4-yl)propyl]carbamate
SMILESCN1CCC(CCCN(C(=O)OC(C)(C)C)/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H46N4O6/c1-23(2,3)33-20(30)26-19(27-21(31)34-24(4,5)6)29(22(32)35-25(7,8)9)15-11-12-18-13-16-28(10)17-14-18/h18H,11-17H2,1-10H3,(H,26,27,30,31)
InChIKeyHCLKADIFHVYKOQ-UHFFFAOYSA-N
XLogP5.16
TPSA109.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-piperidin-1-ylmethylidene]carbamate
CID 10853670
Tert-butyl 4-[[[amino(propylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 75532958
tert-butyl N-[(3R)-4-methyl-1-[[[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-piperidin-1-ylmethylidene]amino]pentan-3-yl]carbamate
CID 139254959
tert-butyl 3-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
CID 109473270
tert-butyl 3-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate
CID 109473271
Tert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate;hydroiodide
CID 109474672
Tert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate
CID 109474673
tert-butyl N-ethyl-N-[[1-[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]piperidin-4-yl]methyl]carbamate
CID 109563188
tert-butyl N-ethyl-N-[[1-[N-ethyl-N'-(3-fluoropropyl)carbamimidoyl]piperidin-4-yl]methyl]carbamate
CID 109563524
tert-butyl N-[N'-[3-(1-methylpiperidin-4-yl)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 46221770
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-piperidin-1-ylmethylidene]carbamate
CID 53638430
tert-butyl N-[[4-(aminomethyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 54513023

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(1-methylpiperidin-4-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(1-methylpiperidin-4-yl)propyl]carbamate (CID 59140968) is tert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(1-methylpiperidin-4-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(1-methylpiperidin-4-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(1-methylpiperidin-4-yl)propyl]carbamate is CN1CCC(CCCN(C(=O)OC(C)(C)C)/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(1-methylpiperidin-4-yl)propyl]carbamate?
The InChIKey is HCLKADIFHVYKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N4O6/c1-23(2,3)33-20(30)26-19(27-21(31)34-24(4,5)6)29(22(32)35-25(7,8)9)15-11-12-18-13-16-28(10)17-14-18/h18H,11-17H2,1-10H3,(H,26,27,30,31).
What are the key properties of tert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(1-methylpiperidin-4-yl)propyl]carbamate?
tert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(1-methylpiperidin-4-yl)propyl]carbamate has a molecular weight of 498.67 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(1-methylpiperidin-4-yl)propyl]carbamate is sourced from PubChem (CID 59140968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).