tert-butyl N-[3-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]pentan-3-yl]carbamate

C19H38N4O3 — CID 111772206

IUPACtert-butyl N-[3-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]pentan-3-yl]carbamate
SMILESCCN/C(=N\CC(CC)(CC)NC(=O)OC(C)(C)C)NCC1CCCO1
InChIInChI=1S/C19H38N4O3/c1-7-19(8-2,23-17(24)26-18(4,5)6)14-22-16(20-9-3)21-13-15-11-10-12-25-15/h15H,7-14H2,1-6H3,(H,23,24)(H2,20,21,22)
InChIKeyAYIPSJFMIZPVCQ-UHFFFAOYSA-N
MW370.54 g/mol
LogP2.80
Rot. Bonds8

About tert-butyl N-[3-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]pentan-3-yl]carbamate

tert-butyl N-[3-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]pentan-3-yl]carbamate (PubChem CID 111772206) has the molecular formula C19H38N4O3 and a molecular weight of 370.54 g/mol. Its IUPAC name is tert-butyl N-[3-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]pentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]pentan-3-yl]carbamate
PubChem CID111772206
Molecular FormulaC19H38N4O3
Molecular Weight370.54 g/mol
Exact Mass370.29
IUPAC Nametert-butyl N-[3-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]pentan-3-yl]carbamate
SMILESCCN/C(=N\CC(CC)(CC)NC(=O)OC(C)(C)C)NCC1CCCO1
InChIInChI=1S/C19H38N4O3/c1-7-19(8-2,23-17(24)26-18(4,5)6)14-22-16(20-9-3)21-13-15-11-10-12-25-15/h15H,7-14H2,1-6H3,(H,23,24)(H2,20,21,22)
InChIKeyAYIPSJFMIZPVCQ-UHFFFAOYSA-N
XLogP2.80
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 52.80
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

1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111606489
3-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111136768
1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111780806
tert-butyl N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide
CID 111771019
tert-butyl N-[3-[[ethylamino-[2-(oxolan-2-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide
CID 111875606
tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111654866
2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137493
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139868
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111660896
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111834995
2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138986
2-(2-bromoprop-2-enyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 119130003

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]pentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]pentan-3-yl]carbamate (CID 111772206) is tert-butyl N-[3-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]pentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]pentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]pentan-3-yl]carbamate is CCN/C(=N\CC(CC)(CC)NC(=O)OC(C)(C)C)NCC1CCCO1.
What is the InChIKey of tert-butyl N-[3-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]pentan-3-yl]carbamate?
The InChIKey is AYIPSJFMIZPVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O3/c1-7-19(8-2,23-17(24)26-18(4,5)6)14-22-16(20-9-3)21-13-15-11-10-12-25-15/h15H,7-14H2,1-6H3,(H,23,24)(H2,20,21,22).
What are the key properties of tert-butyl N-[3-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]pentan-3-yl]carbamate?
tert-butyl N-[3-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]pentan-3-yl]carbamate has a molecular weight of 370.54 g/mol, XLogP of 2.80, 8 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-(oxolan-2-ylmethylamino)methylidene]amino]methyl]pentan-3-yl]carbamate is sourced from PubChem (CID 111772206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).