tert-butyl N-[1-[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate

C24H39N5O3 — CID 111729075

IUPACtert-butyl N-[1-[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H39N5O3/c1-7-17(3)27-21(30)19-11-9-10-18(14-19)15-26-22(25-8-2)29-13-12-20(16-29)28-23(31)32-24(4,5)6/h9-11,14,17,20H,7-8,12-13,15-16H2,1-6H3,(H,25,26)(H,27,30)(H,28,31)
InChIKeyIKZNHMNMEPRVBZ-UHFFFAOYSA-N
MW445.61 g/mol
LogP3.28
Rot. Bonds7

About tert-butyl N-[1-[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111729075) has the molecular formula C24H39N5O3 and a molecular weight of 445.61 g/mol. Its IUPAC name is tert-butyl N-[1-[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111729075
Molecular FormulaC24H39N5O3
Molecular Weight445.61 g/mol
Exact Mass445.31
IUPAC Nametert-butyl N-[1-[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H39N5O3/c1-7-17(3)27-21(30)19-11-9-10-18(14-19)15-26-22(25-8-2)29-13-12-20(16-29)28-23(31)32-24(4,5)6/h9-11,14,17,20H,7-8,12-13,15-16H2,1-6H3,(H,25,26)(H,27,30)(H,28,31)
InChIKeyIKZNHMNMEPRVBZ-UHFFFAOYSA-N
XLogP3.28
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.28
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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Related Compounds

tert-butyl N-[1-[N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111731019
tert-butyl N-[1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111984699
tert-butyl N-[1-[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111994132
tert-butyl N-[1-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730183
3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
CID 110962648
N-butan-2-yl-3-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide
CID 111740832
tert-butyl N-[1-[N'-[[4-(diethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730814
tert-butyl N-[1-[N-ethyl-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729659
ethyl 4-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328593
tert-butyl N-[1-[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730226
tert-butyl N-[1-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730201
N-butan-2-yl-3-[[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111914101

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111729075) is tert-butyl N-[1-[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate is CCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is IKZNHMNMEPRVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O3/c1-7-17(3)27-21(30)19-11-9-10-18(14-19)15-26-22(25-8-2)29-13-12-20(16-29)28-23(31)32-24(4,5)6/h9-11,14,17,20H,7-8,12-13,15-16H2,1-6H3,(H,25,26)(H,27,30)(H,28,31).
What are the key properties of tert-butyl N-[1-[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 445.61 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111729075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).