tert-butyl N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]carbamate

C19H31N5O2 — CID 111911081

IUPACtert-butyl N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C19H31N5O2/c1-19(2,3)26-18(25)22-12-11-21-17(20-4)23-15-10-13-24(14-15)16-8-6-5-7-9-16/h5-9,15H,10-14H2,1-4H3,(H,22,25)(H2,20,21,23)
InChIKeyALDUZRHDVSGCMC-UHFFFAOYSA-N
MW361.49 g/mol
LogP1.96
Rot. Bonds5

About tert-butyl N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111911081) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]carbamate
PubChem CID111911081
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Nametert-butyl N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C19H31N5O2/c1-19(2,3)26-18(25)22-12-11-21-17(20-4)23-15-10-13-24(14-15)16-8-6-5-7-9-16/h5-9,15H,10-14H2,1-4H3,(H,22,25)(H2,20,21,23)
InChIKeyALDUZRHDVSGCMC-UHFFFAOYSA-N
XLogP1.96
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111918093
tert-butyl N-[3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propyl]carbamate
CID 111924081
tert-butyl 4-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111910040
tert-butyl N-[3-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]propyl]carbamate
CID 111908771
2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910773
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-prop-2-ynylguanidine
CID 111910545
3-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111909059
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111911027
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111909657
tert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 110987556
N-(2-methoxyethyl)-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide
CID 111910035
2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910506

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]carbamate (CID 111911081) is tert-butyl N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]carbamate is C/N=C(\NCCNC(=O)OC(C)(C)C)NC1CCN(c2ccccc2)C1.
What is the InChIKey of tert-butyl N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is ALDUZRHDVSGCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-19(2,3)26-18(25)22-12-11-21-17(20-4)23-15-10-13-24(14-15)16-8-6-5-7-9-16/h5-9,15H,10-14H2,1-4H3,(H,22,25)(H2,20,21,23).
What are the key properties of tert-butyl N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 361.49 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111911081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).