tert-butyl N-[4-[3-[4-(azetidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate

C25H28N4O3 — CID 173270595

IUPACtert-butyl N-[4-[3-[4-(azetidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(NCC#Cc2ccc(C(=O)N3CCC3)cc2)cc1
InChIInChI=1S/C25H28N4O3/c1-25(2,3)32-24(31)28-22(26)19-11-13-21(14-12-19)27-15-4-6-18-7-9-20(10-8-18)23(30)29-16-5-17-29/h7-14,27H,5,15-17H2,1-3H3,(H2,26,28,31)
InChIKeyQAHYGAQYAUWRRT-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.85
Rot. Bonds4

About tert-butyl N-[4-[3-[4-(azetidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate

tert-butyl N-[4-[3-[4-(azetidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate (PubChem CID 173270595) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[4-(azetidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-[4-(azetidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate
PubChem CID173270595
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Nametert-butyl N-[4-[3-[4-(azetidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(NCC#Cc2ccc(C(=O)N3CCC3)cc2)cc1
InChIInChI=1S/C25H28N4O3/c1-25(2,3)32-24(31)28-22(26)19-11-13-21(14-12-19)27-15-4-6-18-7-9-20(10-8-18)23(30)29-16-5-17-29/h7-14,27H,5,15-17H2,1-3H3,(H2,26,28,31)
InChIKeyQAHYGAQYAUWRRT-UHFFFAOYSA-N
XLogP3.85
TPSA94.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-prop-1-ynylbenzenecarboximidoyl)carbamate
CID 141010592
butyl N-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate
CID 173277310
3-[3-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 22241150
butyl N-[4-[3-[3-methyl-4-(morpholine-4-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate
CID 173277542
4-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18404907
tert-butyl (NE)-N-[amino-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 18405010
ethyl 2-[5-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]acetate
CID 18404964
ethyl (E)-3-[5-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enoate
CID 18404824
tert-butyl N-[4-(4-formyl-1,4-diazepane-1-carbonyl)phenyl]carbamate
CID 122133359
tert-butyl N-[4-[3-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl]piperazin-1-yl]propoxy]benzenecarboximidoyl]carbamate
CID 163441160
4-(3-phenylprop-2-ynylamino)benzoic acid
CID 13017537
tert-butyl N-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamate
CID 8868940

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[4-(azetidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-[4-(azetidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate (CID 173270595) is tert-butyl N-[4-[3-[4-(azetidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-[4-(azetidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-[4-(azetidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(NCC#Cc2ccc(C(=O)N3CCC3)cc2)cc1.
What is the InChIKey of tert-butyl N-[4-[3-[4-(azetidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate?
The InChIKey is QAHYGAQYAUWRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-25(2,3)32-24(31)28-22(26)19-11-13-21(14-12-19)27-15-4-6-18-7-9-20(10-8-18)23(30)29-16-5-17-29/h7-14,27H,5,15-17H2,1-3H3,(H2,26,28,31).
What are the key properties of tert-butyl N-[4-[3-[4-(azetidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate?
tert-butyl N-[4-[3-[4-(azetidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate has a molecular weight of 432.52 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-[4-(azetidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 173270595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).