tert-butyl N-[3-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]propyl]carbamate

C21H35N5O2 — CID 111908771

IUPACtert-butyl N-[3-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]propyl]carbamate
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C21H35N5O2/c1-5-22-19(23-13-9-14-24-20(27)28-21(2,3)4)25-17-12-15-26(16-17)18-10-7-6-8-11-18/h6-8,10-11,17H,5,9,12-16H2,1-4H3,(H,24,27)(H2,22,23,25)
InChIKeyOZSZDXOBBLLOOF-UHFFFAOYSA-N
MW389.54 g/mol
LogP2.74
Rot. Bonds7

About tert-butyl N-[3-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]propyl]carbamate

tert-butyl N-[3-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]propyl]carbamate (PubChem CID 111908771) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is tert-butyl N-[3-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]propyl]carbamate
PubChem CID111908771
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC Nametert-butyl N-[3-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]propyl]carbamate
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C21H35N5O2/c1-5-22-19(23-13-9-14-24-20(27)28-21(2,3)4)25-17-12-15-26(16-17)18-10-7-6-8-11-18/h6-8,10-11,17H,5,9,12-16H2,1-4H3,(H,24,27)(H2,22,23,25)
InChIKeyOZSZDXOBBLLOOF-UHFFFAOYSA-N
XLogP2.74
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.74
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'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]carbamate
CID 111911081
N-[2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]ethyl]acetamide
CID 111909163
N-[2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111910648
1-ethyl-2-(2-methoxyethyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910668
N-tert-butyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 111908802
tert-butyl N-[3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propyl]carbamate
CID 111924081
N,N-diethyl-3-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]propanamide
CID 111910441
tert-butyl N-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 110959324
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909819
2-benzyl-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908886
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910657
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908818

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]propyl]carbamate (CID 111908771) is tert-butyl N-[3-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]propyl]carbamate is CCN/C(=N\CCCNC(=O)OC(C)(C)C)NC1CCN(c2ccccc2)C1.
What is the InChIKey of tert-butyl N-[3-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]propyl]carbamate?
The InChIKey is OZSZDXOBBLLOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-5-22-19(23-13-9-14-24-20(27)28-21(2,3)4)25-17-12-15-26(16-17)18-10-7-6-8-11-18/h6-8,10-11,17H,5,9,12-16H2,1-4H3,(H,24,27)(H2,22,23,25).
What are the key properties of tert-butyl N-[3-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]propyl]carbamate?
tert-butyl N-[3-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]propyl]carbamate has a molecular weight of 389.54 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]propyl]carbamate is sourced from PubChem (CID 111908771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).