tert-butyl N-[3-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate

C18H25N3O4 — CID 108920722

IUPACtert-butyl N-[3-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate
SMILESC=CC(=O)Nc1ccc(CNC(=O)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H25N3O4/c1-5-15(22)21-14-8-6-13(7-9-14)12-20-16(23)10-11-19-17(24)25-18(2,3)4/h5-9H,1,10-12H2,2-4H3,(H,19,24)(H,20,23)(H,21,22)
InChIKeyXZLSALXGHUIXMJ-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.34
Rot. Bonds7

About tert-butyl N-[3-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate

tert-butyl N-[3-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate (PubChem CID 108920722) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate
PubChem CID108920722
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Nametert-butyl N-[3-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate
SMILESC=CC(=O)Nc1ccc(CNC(=O)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H25N3O4/c1-5-15(22)21-14-8-6-13(7-9-14)12-20-16(23)10-11-19-17(24)25-18(2,3)4/h5-9H,1,10-12H2,2-4H3,(H,19,24)(H,20,23)(H,21,22)
InChIKeyXZLSALXGHUIXMJ-UHFFFAOYSA-N
XLogP2.34
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[[4-[[(E)-but-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920724
tert-butyl N-[3-[[4-(3-methylbut-2-enoylamino)phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920726
tert-butyl N-[3-[[4-[[2-(oxan-4-ylidene)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920744
tert-butyl N-[3-[[4-[[(E)-3-cyclopentylprop-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920736
tert-butyl N-[3-[[4-[(3,5-dihydroxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920615
tert-butyl N-[3-[4-[[3-(4-methylphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920578
tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate
CID 70001681
tert-butyl N-[3-[[4-[(2-cyclopentylacetyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920684
tert-butyl N-[[4-[[(E)-2-ethenylbut-2-enoyl]amino]phenyl]methyl]carbamate;ethane
CID 176920069
tert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate
CID 46915206
tert-butyl N-[3-[[4-(adamantane-1-carbonylamino)phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920619
tert-butyl N-[3-oxo-3-[[4-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108920539

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate (CID 108920722) is tert-butyl N-[3-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate is C=CC(=O)Nc1ccc(CNC(=O)CCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate?
The InChIKey is XZLSALXGHUIXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-5-15(22)21-14-8-6-13(7-9-14)12-20-16(23)10-11-19-17(24)25-18(2,3)4/h5-9H,1,10-12H2,2-4H3,(H,19,24)(H,20,23)(H,21,22).
What are the key properties of tert-butyl N-[3-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate?
tert-butyl N-[3-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate has a molecular weight of 347.42 g/mol, XLogP of 2.34, 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-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate is sourced from PubChem (CID 108920722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).