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

C24H37N5O3 — CID 111730183

IUPACtert-butyl N-[1-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H37N5O3/c1-5-25-22(29-13-12-20(16-29)28-23(31)32-24(2,3)4)26-15-17-8-6-11-19(14-17)27-21(30)18-9-7-10-18/h6,8,11,14,18,20H,5,7,9-10,12-13,15-16H2,1-4H3,(H,25,26)(H,27,30)(H,28,31)
InChIKeyRLKIINRNLHRZRS-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.49
Rot. Bonds6

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

tert-butyl N-[1-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111730183) has the molecular formula C24H37N5O3 and a molecular weight of 443.59 g/mol. Its IUPAC name is tert-butyl N-[1-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111730183
Molecular FormulaC24H37N5O3
Molecular Weight443.59 g/mol
Exact Mass443.29
IUPAC Nametert-butyl N-[1-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H37N5O3/c1-5-25-22(29-13-12-20(16-29)28-23(31)32-24(2,3)4)26-15-17-8-6-11-19(14-17)27-21(30)18-9-7-10-18/h6,8,11,14,18,20H,5,7,9-10,12-13,15-16H2,1-4H3,(H,25,26)(H,27,30)(H,28,31)
InChIKeyRLKIINRNLHRZRS-UHFFFAOYSA-N
XLogP3.49
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.49
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-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729659
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-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729075
tert-butyl N-[1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729721
ethyl 4-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163873
tert-butyl N-[2-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885344
N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 110963978
tert-butyl N-[3-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111887371
N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111739513
N-[3-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111746241

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111730183) is tert-butyl N-[1-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate is CCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is RLKIINRNLHRZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O3/c1-5-25-22(29-13-12-20(16-29)28-23(31)32-24(2,3)4)26-15-17-8-6-11-19(14-17)27-21(30)18-9-7-10-18/h6,8,11,14,18,20H,5,7,9-10,12-13,15-16H2,1-4H3,(H,25,26)(H,27,30)(H,28,31).
What are the key properties of tert-butyl N-[1-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 443.59 g/mol, XLogP of 3.49, 6 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-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111730183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).