tert-butyl N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-1-phenylethyl]carbamate

C19H30N4O2 — CID 111759361

IUPACtert-butyl N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-1-phenylethyl]carbamate
SMILESC=CCN/C(=N/CC(NC(=O)OC(C)(C)C)c1ccccc1)NCC
InChIInChI=1S/C19H30N4O2/c1-6-13-21-17(20-7-2)22-14-16(15-11-9-8-10-12-15)23-18(24)25-19(3,4)5/h6,8-12,16H,1,7,13-14H2,2-5H3,(H,23,24)(H2,20,21,22)
InChIKeyVHKNDRPMXHJSQK-UHFFFAOYSA-N
MW346.48 g/mol
LogP2.99
Rot. Bonds7

About tert-butyl N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-1-phenylethyl]carbamate

tert-butyl N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-1-phenylethyl]carbamate (PubChem CID 111759361) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is tert-butyl N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-1-phenylethyl]carbamate
PubChem CID111759361
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Nametert-butyl N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-1-phenylethyl]carbamate
SMILESC=CCN/C(=N/CC(NC(=O)OC(C)(C)C)c1ccccc1)NCC
InChIInChI=1S/C19H30N4O2/c1-6-13-21-17(20-7-2)22-14-16(15-11-9-8-10-12-15)23-18(24)25-19(3,4)5/h6,8-12,16H,1,7,13-14H2,2-5H3,(H,23,24)(H2,20,21,22)
InChIKeyVHKNDRPMXHJSQK-UHFFFAOYSA-N
XLogP2.99
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide
CID 111760340
tert-butyl N-[2-[[N-ethyl-N'-(furan-2-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide
CID 111758459
tert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate
CID 102420533
tert-butyl N-[(4E)-1-phenylhepta-4,6-dienyl]carbamate
CID 101201428
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
tert-butyl N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-1-phenylethyl]carbamate
CID 110031103
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]amino]butanoic acid
CID 107241106
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
methyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 10990388
tert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate
CID 162418431

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-1-phenylethyl]carbamate (CID 111759361) is tert-butyl N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-1-phenylethyl]carbamate is C=CCN/C(=N/CC(NC(=O)OC(C)(C)C)c1ccccc1)NCC.
What is the InChIKey of tert-butyl N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-1-phenylethyl]carbamate?
The InChIKey is VHKNDRPMXHJSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-6-13-21-17(20-7-2)22-14-16(15-11-9-8-10-12-15)23-18(24)25-19(3,4)5/h6,8-12,16H,1,7,13-14H2,2-5H3,(H,23,24)(H2,20,21,22).
What are the key properties of tert-butyl N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-1-phenylethyl]carbamate?
tert-butyl N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-1-phenylethyl]carbamate has a molecular weight of 346.48 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-1-phenylethyl]carbamate is sourced from PubChem (CID 111759361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).