tert-butyl N-[(4-methoxyphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate

C26H42N4O5 — CID 22500480

IUPACtert-butyl N-[(4-methoxyphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)/C(=N/CCCN2CCCC2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H42N4O5/c1-25(2,3)34-23(31)28-22(27-15-10-18-29-16-8-9-17-29)30(24(32)35-26(4,5)6)19-20-11-13-21(33-7)14-12-20/h11-14H,8-10,15-19H2,1-7H3,(H,27,28,31)
InChIKeyZDZBUABICTXYJA-UHFFFAOYSA-N
MW490.65 g/mol
LogP4.80
Rot. Bonds7

About tert-butyl N-[(4-methoxyphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate

tert-butyl N-[(4-methoxyphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate (PubChem CID 22500480) has the molecular formula C26H42N4O5 and a molecular weight of 490.65 g/mol. Its IUPAC name is tert-butyl N-[(4-methoxyphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-methoxyphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate
PubChem CID22500480
Molecular FormulaC26H42N4O5
Molecular Weight490.65 g/mol
Exact Mass490.32
IUPAC Nametert-butyl N-[(4-methoxyphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)/C(=N/CCCN2CCCC2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H42N4O5/c1-25(2,3)34-23(31)28-22(27-15-10-18-29-16-8-9-17-29)30(24(32)35-26(4,5)6)19-20-11-13-21(33-7)14-12-20/h11-14H,8-10,15-19H2,1-7H3,(H,27,28,31)
InChIKeyZDZBUABICTXYJA-UHFFFAOYSA-N
XLogP4.80
TPSA92.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

tert-butyl N-[N'-[(4-bromophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(3-pyrrolidin-1-ylpropyl)carbamate
CID 11800563
tert-butyl N-[N'-(4-aminobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(4-fluorophenyl)methyl]carbamate
CID 69329291
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111272656
tert-butyl N-[N'-(cyclohexylmethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(5-pyrrolidin-1-ylpentyl)carbamate
CID 11799398
tert-butyl N-[(4-chlorophenyl)methyl]-N-[N-[(4-chlorophenyl)methyl]-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]carbamate
CID 54261247
tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-pyrrolidin-1-ylhexyl)carbamate
CID 10644376
tert-butyl N-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[(5-pyrrolidin-1-ylpentylamino)methyl]pyrimidin-5-yl]carbamate
CID 164596663
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111289734
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256445
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111272921
tert-butyl N-but-3-ynyl-N-[(4-methoxyphenyl)methyl]carbamate
CID 11231573
2-(4-methoxyphenyl)-N-(3-piperidin-1-ylpropyl)acetamide
CID 92674422

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-methoxyphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[(4-methoxyphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate (CID 22500480) is tert-butyl N-[(4-methoxyphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-methoxyphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-methoxyphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate is COc1ccc(CN(C(=O)OC(C)(C)C)/C(=N/CCCN2CCCC2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(4-methoxyphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate?
The InChIKey is ZDZBUABICTXYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O5/c1-25(2,3)34-23(31)28-22(27-15-10-18-29-16-8-9-17-29)30(24(32)35-26(4,5)6)19-20-11-13-21(33-7)14-12-20/h11-14H,8-10,15-19H2,1-7H3,(H,27,28,31).
What are the key properties of tert-butyl N-[(4-methoxyphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate?
tert-butyl N-[(4-methoxyphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate has a molecular weight of 490.65 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-methoxyphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate is sourced from PubChem (CID 22500480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).