tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propan-2-yl]carbamate

C21H37N5O2S — CID 111771600

IUPACtert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propan-2-yl]carbamate
SMILESC/N=C(/NCC(c1cccs1)N1CCCC1)NCC(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H37N5O2S/c1-20(2,3)28-19(27)25-21(4,5)15-24-18(22-6)23-14-16(17-10-9-13-29-17)26-11-7-8-12-26/h9-10,13,16H,7-8,11-12,14-15H2,1-6H3,(H,25,27)(H2,22,23,24)
InChIKeyDWNLKBYJSNFANC-UHFFFAOYSA-N
MW423.63 g/mol
LogP3.35
Rot. Bonds7

About tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propan-2-yl]carbamate

tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propan-2-yl]carbamate (PubChem CID 111771600) has the molecular formula C21H37N5O2S and a molecular weight of 423.63 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propan-2-yl]carbamate
PubChem CID111771600
Molecular FormulaC21H37N5O2S
Molecular Weight423.63 g/mol
Exact Mass423.27
IUPAC Nametert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propan-2-yl]carbamate
SMILESC/N=C(/NCC(c1cccs1)N1CCCC1)NCC(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H37N5O2S/c1-20(2,3)28-19(27)25-21(4,5)15-24-18(22-6)23-14-16(17-10-9-13-29-17)26-11-7-8-12-26/h9-10,13,16H,7-8,11-12,14-15H2,1-6H3,(H,25,27)(H2,22,23,24)
InChIKeyDWNLKBYJSNFANC-UHFFFAOYSA-N
XLogP3.35
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.63
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyl-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 110966268
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012343
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011938
tert-butyl N-[2-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111323156
1-(2-methoxy-2-methylpropyl)-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111607849
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111008247
N-cyclohexyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111012024
2-methyl-1-(3-methylsulfonylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012453
N-[3-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111012285
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012725
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012511
1-[7-(dimethylamino)heptyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011649

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propan-2-yl]carbamate (CID 111771600) is tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propan-2-yl]carbamate is C/N=C(/NCC(c1cccs1)N1CCCC1)NCC(C)(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propan-2-yl]carbamate?
The InChIKey is DWNLKBYJSNFANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2S/c1-20(2,3)28-19(27)25-21(4,5)15-24-18(22-6)23-14-16(17-10-9-13-29-17)26-11-7-8-12-26/h9-10,13,16H,7-8,11-12,14-15H2,1-6H3,(H,25,27)(H2,22,23,24).
What are the key properties of tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propan-2-yl]carbamate?
tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propan-2-yl]carbamate has a molecular weight of 423.63 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-1-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 111771600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).