tert-butyl 4-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide

C23H39IN6O2 — CID 111910040

IUPACtert-butyl 4-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCCN1CCN(C(=O)OC(C)(C)C)CC1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C23H38N6O2.HI/c1-23(2,3)31-22(30)28-16-14-27(15-17-28)13-11-25-21(24-4)26-19-10-12-29(18-19)20-8-6-5-7-9-20;/h5-9,19H,10-18H2,1-4H3,(H2,24,25,26);1H
InChIKeyCENCTLKNOJBUEL-UHFFFAOYSA-N
MW558.51 g/mol
LogP2.60
Rot. Bonds5

About tert-butyl 4-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111910040) has the molecular formula C23H39IN6O2 and a molecular weight of 558.51 g/mol. Its IUPAC name is tert-butyl 4-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111910040
Molecular FormulaC23H39IN6O2
Molecular Weight558.51 g/mol
Exact Mass558.22
IUPAC Nametert-butyl 4-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCCN1CCN(C(=O)OC(C)(C)C)CC1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C23H38N6O2.HI/c1-23(2,3)31-22(30)28-16-14-27(15-17-28)13-11-25-21(24-4)26-19-10-12-29(18-19)20-8-6-5-7-9-20;/h5-9,19H,10-18H2,1-4H3,(H2,24,25,26);1H
InChIKeyCENCTLKNOJBUEL-UHFFFAOYSA-N
XLogP2.60
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.51
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]carbamate
CID 111911081
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910478
tert-butyl 4-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111136336
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111924774
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111909657
tert-butyl 4-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111530406
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909654
tert-butyl 3-[[N'-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466089
2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910209
2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910506
tert-butyl 4-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 110949968
tert-butyl N-[2-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111918093

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide (CID 111910040) is tert-butyl 4-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide is C/N=C(\NCCN1CCN(C(=O)OC(C)(C)C)CC1)NC1CCN(c2ccccc2)C1.I.
What is the InChIKey of tert-butyl 4-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is CENCTLKNOJBUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O2.HI/c1-23(2,3)31-22(30)28-16-14-27(15-17-28)13-11-25-21(24-4)26-19-10-12-29(18-19)20-8-6-5-7-9-20;/h5-9,19H,10-18H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of tert-butyl 4-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 558.51 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111910040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).